3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid

C26H21N3O6S — CID 11964397

IUPAC3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid
SMILESCc1ccc2c(c1Sc1ccc(C(=O)N[C@H](C(=O)O)c3cccc(C(=O)O)c3)cc1)C(=O)CC(N)=N2
InChIInChI=1S/C26H21N3O6S/c1-13-5-10-18-21(19(30)12-20(27)28-18)23(13)36-17-8-6-14(7-9-17)24(31)29-22(26(34)35)15-3-2-4-16(11-15)25(32)33/h2-11,22H,12H2,1H3,(H2,27,28)(H,29,31)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyZYWDQRHTVJUVTK-QFIPXVFZSA-N
MW503.54 g/mol
LogP3.98
Rot. Bonds7

About 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid

3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid (PubChem CID 11964397) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid
PubChem CID11964397
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid
SMILESCc1ccc2c(c1Sc1ccc(C(=O)N[C@H](C(=O)O)c3cccc(C(=O)O)c3)cc1)C(=O)CC(N)=N2
InChIInChI=1S/C26H21N3O6S/c1-13-5-10-18-21(19(30)12-20(27)28-18)23(13)36-17-8-6-14(7-9-17)24(31)29-22(26(34)35)15-3-2-4-16(11-15)25(32)33/h2-11,22H,12H2,1H3,(H2,27,28)(H,29,31)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyZYWDQRHTVJUVTK-QFIPXVFZSA-N
XLogP3.98
TPSA159.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid with MolForge

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Related Compounds

3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid
CID 135544350
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
(2S)-2-[(4-hydroxy-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 107675151
(2S)-2-[(4-chloro-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 103804548
(2S)-2-[(5-chloro-2-methylbenzoyl)amino]-2-phenylacetic acid
CID 104896991
2-[(3-amino-4-chlorobenzoyl)amino]-2-phenylacetic acid
CID 61157313
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
2-benzamido-2-(2-methylphenyl)acetic acid
CID 82092810
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
2-[(2-methylpyridine-4-carbonyl)amino]-2-phenylacetic acid
CID 106752480
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3,4-dimethyl-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]benzamide
CID 110286919

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid?
The IUPAC name of 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid (CID 11964397) is 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid.
What is the SMILES notation for 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid?
The canonical SMILES for 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid is Cc1ccc2c(c1Sc1ccc(C(=O)N[C@H](C(=O)O)c3cccc(C(=O)O)c3)cc1)C(=O)CC(N)=N2.
What is the InChIKey of 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid?
The InChIKey is ZYWDQRHTVJUVTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-13-5-10-18-21(19(30)12-20(27)28-18)23(13)36-17-8-6-14(7-9-17)24(31)29-22(26(34)35)15-3-2-4-16(11-15)25(32)33/h2-11,22H,12H2,1H3,(H2,27,28)(H,29,31)(H,32,33)(H,34,35)/t22-/m0/s1.
What are the key properties of 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid?
3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid has a molecular weight of 503.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[[4-[(2-amino-6-methyl-4-oxo-3H-quinolin-5-yl)sulfanyl]benzoyl]amino]-carboxymethyl]benzoic acid is sourced from PubChem (CID 11964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).