Cas no 170663-16-8 (N-Caffeoylalanine)
N-Caffeoylalanine structure
Product Name:N-Caffeoylalanine
CAS No:170663-16-8
MF:C18H17NO5
MW:327.331285238266
CID:6644017
PubChem ID:15228041
Update Time:2024-03-02
N-Caffeoylalanine Chemical and Physical Properties
Names and Identifiers
-
- SCHEMBL3788436
- SCHEMBL3788440
- UNII-C7G6G5T5J7
- N-(E)-Caffeoyl-L-phenylalanine
- N-caffeoyl-phenylalanine
- C7G6G5T5J7
- BDBM50272459
- L-Phenylalanine, N-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-, (E)-
- 170663-16-8
- (2S)-2-((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enamido)-3-phenylpropanoic acid
- L-Phenylalanine, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)-
- N-Caffeoylalanine
- CHEMBL2392127
-
- Inchi： 1S/C18H17NO5/c20-15-8-6-13(11-16(15)21)7-9-17(22)19-14(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,14,20-21H,10H2,(H,19,22)(H,23,24)/b9-7+/t14-/m0/s1
- InChI Key： QPJDGIIOGMCKTH-KGXGESDWSA-N
- SMILES： OC([C@H](CC1C=CC=CC=1)NC(/C=C/C1C=CC(=C(C=1)O)O)=O)=O
Computed Properties
- Exact Mass: 327.11067264g/mol
- Monoisotopic Mass: 327.11067264g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 24
- Rotatable Bond Count: 6
- Complexity: 458
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 107?2
N-Caffeoylalanine Related Literature
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
-
Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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