Cas no 17795-25-4 (Alanine,3-(propylsulfinyl)-)
Alanine,3-(propylsulfinyl)- structure
Product Name:Alanine,3-(propylsulfinyl)-
CAS No:17795-25-4
MF:C6H13NO3S
MW:179.237320661545
CID:122565
PubChem ID:350625
Update Time:2024-02-27
Alanine,3-(propylsulfinyl)- Chemical and Physical Properties
Names and Identifiers
-
- Alanine,3-(propylsulfinyl)-
- PROPYLCYSTEINE-SULPHOXIDE
- Alanine, 3-(propylsulfinyl)-
-
- Inchi： 1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1
- InChI Key： JZKMSAGUCSIIAH-ITZCMCNPSA-N
- SMILES： C(O)(=O)[C@H](CS(CCC)=O)N
Computed Properties
- Exact Mass: 179.06169
- Monoisotopic Mass: 179.06161445g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 11
- Rotatable Bond Count: 5
- Complexity: 160
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -3.4
- Topological Polar Surface Area: 99.6?2
Experimental Properties
- Density: 1.320±0.06 g/cm3(Predicted)
- Boiling Point: 412.7±40.0 °C(Predicted)
- PSA: 80.39
- pka: 1.91±0.10(Predicted)
Alanine,3-(propylsulfinyl)- Related Literature
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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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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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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