(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C20H22N2O5S — CID 7828591

IUPAC(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C20H22N2O5S/c1-27-14-9-7-13(8-10-14)18(23)21-16-6-4-3-5-15(16)19(24)22-17(20(25)26)11-12-28-2/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyPHBZWWGZALZZGN-KRWDZBQOSA-N
MW402.47 g/mol
LogP2.88
Rot. Bonds9

About (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 7828591) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID7828591
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C20H22N2O5S/c1-27-14-9-7-13(8-10-14)18(23)21-16-6-4-3-5-15(16)19(24)22-17(20(25)26)11-12-28-2/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyPHBZWWGZALZZGN-KRWDZBQOSA-N
XLogP2.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
2-[(4-methoxybenzoyl)amino]-N-[(2S)-1-[2-(4-methoxybenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 27442036
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 33275819
N-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112023
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 7828591) is (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PHBZWWGZALZZGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-27-14-9-7-13(8-10-14)18(23)21-16-6-4-3-5-15(16)19(24)22-17(20(25)26)11-12-28-2/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 402.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7828591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).