(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid

C31H34N2O6 — CID 142041194

IUPAC(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](Cc1ccc(CCC(=O)O)cc1)C(=O)O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O6/c1-20(2)18-26(23-13-15-25(16-14-23)32-29(36)24-6-4-3-5-7-24)30(37)33-27(31(38)39)19-22-10-8-21(9-11-22)12-17-28(34)35/h3-11,13-16,20,26-27H,12,17-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)/t26?,27-/m0/s1
InChIKeyPQGGWGMABJUKAW-GEVKEYJPSA-N
MW530.62 g/mol
LogP4.90
Rot. Bonds13

About (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid

(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid (PubChem CID 142041194) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid
PubChem CID142041194
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](Cc1ccc(CCC(=O)O)cc1)C(=O)O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O6/c1-20(2)18-26(23-13-15-25(16-14-23)32-29(36)24-6-4-3-5-7-24)30(37)33-27(31(38)39)19-22-10-8-21(9-11-22)12-17-28(34)35/h3-11,13-16,20,26-27H,12,17-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)/t26?,27-/m0/s1
InChIKeyPQGGWGMABJUKAW-GEVKEYJPSA-N
XLogP4.90
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
3-[4-[(2-benzamidobenzoyl)amino]phenyl]propanoic acid
CID 23593002
2-amino-2-[3-(4-benzamidophenyl)propanoylamino]acetic acid
CID 69264462
3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119252260
3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
CID 115340042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid (CID 142041194) is (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid is CC(C)CC(C(=O)N[C@@H](Cc1ccc(CCC(=O)O)cc1)C(=O)O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
The InChIKey is PQGGWGMABJUKAW-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-20(2)18-26(23-13-15-25(16-14-23)32-29(36)24-6-4-3-5-7-24)30(37)33-27(31(38)39)19-22-10-8-21(9-11-22)12-17-28(34)35/h3-11,13-16,20,26-27H,12,17-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)/t26?,27-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid has a molecular weight of 530.62 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 142041194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).