(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid

C21H20N2O3S — CID 87371381

IUPAC(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@@H](CS)NC1=CC=CCN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H20N2O3S/c24-20(17-11-5-4-10-16(17)15-8-2-1-3-9-15)23-13-7-6-12-19(23)22-18(14-27)21(25)26/h1-12,18,22,27H,13-14H2,(H,25,26)/t18-/m1/s1
InChIKeyXFRCOCYBAIBSGW-GOSISDBHSA-N
MW380.47 g/mol
LogP3.18
Rot. Bonds6

About (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid (PubChem CID 87371381) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid
PubChem CID87371381
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@@H](CS)NC1=CC=CCN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H20N2O3S/c24-20(17-11-5-4-10-16(17)15-8-2-1-3-9-15)23-13-7-6-12-19(23)22-18(14-27)21(25)26/h1-12,18,22,27H,13-14H2,(H,25,26)/t18-/m1/s1
InChIKeyXFRCOCYBAIBSGW-GOSISDBHSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid
CID 141263868
2-anilino-3-sulfanylpropanoic acid
CID 87519071
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid
CID 87372163
6-phenyl-2H-pyridine-1-carboxylic acid
CID 68789885
(2-phenylphenyl)-pyrrol-1-ylmethanone
CID 166440403
methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate
CID 87372828
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223
methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
CID 123923238
(2-phenylphenyl)-thiomorpholin-4-ylmethanone
CID 47227510
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid (CID 87371381) is (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid is O=C(O)[C@@H](CS)NC1=CC=CCN1C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid?
The InChIKey is XFRCOCYBAIBSGW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-20(17-11-5-4-10-16(17)15-8-2-1-3-9-15)23-13-7-6-12-19(23)22-18(14-27)21(25)26/h1-12,18,22,27H,13-14H2,(H,25,26)/t18-/m1/s1.
What are the key properties of (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid?
(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid has a molecular weight of 380.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87371381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).