2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C31H25ClN2O5 — CID 59335640

IUPAC2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESNc1c(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C31H25ClN2O5/c32-23-11-8-21(9-12-23)22-10-15-25-27(17-22)39-29(28(25)33)30(35)34-26(31(36)37)16-19-6-13-24(14-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,26H,16,18,33H2,(H,34,35)(H,36,37)
InChIKeyCYCXTGQBUNAAGV-UHFFFAOYSA-N
MW541.00 g/mol
LogP6.34
Rot. Bonds9

About 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 59335640) has the molecular formula C31H25ClN2O5 and a molecular weight of 541.00 g/mol. Its IUPAC name is 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID59335640
Molecular FormulaC31H25ClN2O5
Molecular Weight541.00 g/mol
Exact Mass540.15
IUPAC Name2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESNc1c(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C31H25ClN2O5/c32-23-11-8-21(9-12-23)22-10-15-25-27(17-22)39-29(28(25)33)30(35)34-26(31(36)37)16-19-6-13-24(14-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,26H,16,18,33H2,(H,34,35)(H,36,37)
InChIKeyCYCXTGQBUNAAGV-UHFFFAOYSA-N
XLogP6.34
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid
CID 59335849
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 59335752
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 68666576
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 3653095
6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid
CID 59335782
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 59335612

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 59335640) is 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is Nc1c(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is CYCXTGQBUNAAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O5/c32-23-11-8-21(9-12-23)22-10-15-25-27(17-22)39-29(28(25)33)30(35)34-26(31(36)37)16-19-6-13-24(14-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,26H,16,18,33H2,(H,34,35)(H,36,37).
What are the key properties of 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 541.00 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 59335640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).