(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid

C26H31N3O8S — CID 54203355

IUPAC(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC[C@@H](CNC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H31N3O8S/c1-3-19(14-27-25(34)20-9-5-4-6-10-20)26(35)29(16-23(31)28-21(17-30)13-24(32)33)15-18-8-7-11-22(12-18)38(2,36)37/h4-12,17,19,21H,3,13-16H2,1-2H3,(H,27,34)(H,28,31)(H,32,33)/t19-,21-/m0/s1
InChIKeyPQTWHDUSGQCAAQ-FPOVZHCZSA-N
MW545.61 g/mol
LogP1.03
Rot. Bonds14

About (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 54203355) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID54203355
Molecular FormulaC26H31N3O8S
Molecular Weight545.61 g/mol
Exact Mass545.18
IUPAC Name(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC[C@@H](CNC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H31N3O8S/c1-3-19(14-27-25(34)20-9-5-4-6-10-20)26(35)29(16-23(31)28-21(17-30)13-24(32)33)15-18-8-7-11-22(12-18)38(2,36)37/h4-12,17,19,21H,3,13-16H2,1-2H3,(H,27,34)(H,28,31)(H,32,33)/t19-,21-/m0/s1
InChIKeyPQTWHDUSGQCAAQ-FPOVZHCZSA-N
XLogP1.03
TPSA167.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243
(3S)-3-[[2-[(3-acetamidophenyl)methyl-[(2S)-2-benzamido-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18667114
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 96530833
N-[2-(diethylamino)-3-phenylpropyl]-4-methylsulfonylbenzamide
CID 43067489
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
CID 36616680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 54203355) is (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid is CC[C@@H](CNC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is PQTWHDUSGQCAAQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H31N3O8S/c1-3-19(14-27-25(34)20-9-5-4-6-10-20)26(35)29(16-23(31)28-21(17-30)13-24(32)33)15-18-8-7-11-22(12-18)38(2,36)37/h4-12,17,19,21H,3,13-16H2,1-2H3,(H,27,34)(H,28,31)(H,32,33)/t19-,21-/m0/s1.
What are the key properties of (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 545.61 g/mol, XLogP of 1.03, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54203355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).