Cas no 78873-51-5 ((2S)-3-(2-{[(2S,3S)-3-amino-3-carboxy-2-hydroxypropyl]sulfanyl}-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate)
![(2S)-3-(2-{[(2S,3S)-3-amino-3-carboxy-2-hydroxypropyl]sulfanyl}-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate structure](https://ossimg.kuujia.com/scimg/79000/78873-51-5x500.png)
78873-51-5 structure
Product Name:(2S)-3-(2-{[(2S,3S)-3-amino-3-carboxy-2-hydroxypropyl]sulfanyl}-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
CAS No:78873-51-5
MF:C13H22N4O5S
MW:346.402581691742
CID:1794753
PubChem ID:157271
Update Time:2025-04-21
(2S)-3-(2-{[(2S,3S)-3-amino-3-carboxy-2-hydroxypropyl]sulfanyl}-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate Chemical and Physical Properties
Names and Identifiers
-
- (2S)-3-(2-{[(2S,3S)-3-amino-3-carboxy-2-hydroxypropyl]sulfanyl}-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
- 78873-51-5
- DTXSID60229356
- 1H-Imidazole-4-ethanaminium, 2-(((2S,3S)-3-amino-3-carboxy-2-hydroxypropyl)thio)-alpha-carboxy-N,N,N-trimethyl-, inner salt, (alphaS)-
-
- Inchi： 1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)
- InChI Key： PBGMXJHSCOZVQW-UHFFFAOYSA-N
- SMILES： C[N+](C(C(=O)[O-])CC1NC(SCC(C(C(=O)O)N)O)=NC=1)(C)C
Computed Properties
- Exact Mass: 346.13109099g/mol
- Monoisotopic Mass: 346.13109099g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 23
- Rotatable Bond Count: 8
- Complexity: 426
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -2.7
- Topological Polar Surface Area: 178?2
(2S)-3-(2-{[(2S,3S)-3-amino-3-carboxy-2-hydroxypropyl]sulfanyl}-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate Related Literature
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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