(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid

C32H35NO8 — CID 54764371

IUPAC(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(=O)OC)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H35NO8/c1-3-4-5-6-7-20-40-26-18-14-25(15-19-26)32(38)41-27-16-8-22(9-17-27)21-28(30(35)36)33-29(34)23-10-12-24(13-11-23)31(37)39-2/h8-19,28H,3-7,20-21H2,1-2H3,(H,33,34)(H,35,36)/t28-/m0/s1
InChIKeyVAFHGSIZGJLMHO-NDEPHWFRSA-N
MW561.63 g/mol
LogP5.47
Rot. Bonds15

About (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid (PubChem CID 54764371) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
PubChem CID54764371
Molecular FormulaC32H35NO8
Molecular Weight561.63 g/mol
Exact Mass561.24
IUPAC Name(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(=O)OC)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H35NO8/c1-3-4-5-6-7-20-40-26-18-14-25(15-19-26)32(38)41-27-16-8-22(9-17-27)21-28(30(35)36)33-29(34)23-10-12-24(13-11-23)31(37)39-2/h8-19,28H,3-7,20-21H2,1-2H3,(H,33,34)(H,35,36)/t28-/m0/s1
InChIKeyVAFHGSIZGJLMHO-NDEPHWFRSA-N
XLogP5.47
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764375
(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-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
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-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764374
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
(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-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid (CID 54764371) is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(=O)OC)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid?
The InChIKey is VAFHGSIZGJLMHO-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35NO8/c1-3-4-5-6-7-20-40-26-18-14-25(15-19-26)32(38)41-27-16-8-22(9-17-27)21-28(30(35)36)33-29(34)23-10-12-24(13-11-23)31(37)39-2/h8-19,28H,3-7,20-21H2,1-2H3,(H,33,34)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid?
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid has a molecular weight of 561.63 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 54764371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).