(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

C32H37NO6 — CID 54764374

IUPAC(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3cc(C)ccc3C)C(=O)O)cc2)cc1
InChIInChI=1S/C32H37NO6/c1-4-5-6-7-8-19-38-26-17-13-25(14-18-26)32(37)39-27-15-11-24(12-16-27)21-29(31(35)36)33-30(34)28-20-22(2)9-10-23(28)3/h9-18,20,29H,4-8,19,21H2,1-3H3,(H,33,34)(H,35,36)/t29-/m0/s1
InChIKeyIGSYALSHQDESAK-LJAQVGFWSA-N
MW531.65 g/mol
LogP6.30
Rot. Bonds14

About (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 54764374) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
PubChem CID54764374
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3cc(C)ccc3C)C(=O)O)cc2)cc1
InChIInChI=1S/C32H37NO6/c1-4-5-6-7-8-19-38-26-17-13-25(14-18-26)32(37)39-27-15-11-24(12-16-27)21-29(31(35)36)33-30(34)28-20-22(2)9-10-23(28)3/h9-18,20,29H,4-8,19,21H2,1-3H3,(H,33,34)(H,35,36)/t29-/m0/s1
InChIKeyIGSYALSHQDESAK-LJAQVGFWSA-N
XLogP6.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545743
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764039
(2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54765150
(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764375
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 54764374) is (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3cc(C)ccc3C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
The InChIKey is IGSYALSHQDESAK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37NO6/c1-4-5-6-7-8-19-38-26-17-13-25(14-18-26)32(37)39-27-15-11-24(12-16-27)21-29(31(35)36)33-30(34)28-20-22(2)9-10-23(28)3/h9-18,20,29H,4-8,19,21H2,1-3H3,(H,33,34)(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 531.65 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 54764374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).