3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid

C34H33ClN2O5 — CID 69427223

IUPAC3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C34H33ClN2O5/c1-2-42-27-12-8-9-24(22-27)17-19-37(20-18-32(38)39)34(41)31-16-6-4-14-29(31)28-13-3-5-15-30(28)33(40)36-23-25-10-7-11-26(35)21-25/h3-16,21-22H,2,17-20,23H2,1H3,(H,36,40)(H,38,39)
InChIKeyKLBDXLIUIUUXSU-UHFFFAOYSA-N
MW585.10 g/mol
LogP6.50
Rot. Bonds13

About 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69427223) has the molecular formula C34H33ClN2O5 and a molecular weight of 585.10 g/mol. Its IUPAC name is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
PubChem CID69427223
Molecular FormulaC34H33ClN2O5
Molecular Weight585.10 g/mol
Exact Mass584.21
IUPAC Name3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C34H33ClN2O5/c1-2-42-27-12-8-9-24(22-27)17-19-37(20-18-32(38)39)34(41)31-16-6-4-14-29(31)28-13-3-5-15-30(28)33(40)36-23-25-10-7-11-26(35)21-25/h3-16,21-22H,2,17-20,23H2,1H3,(H,36,40)(H,38,39)
InChIKeyKLBDXLIUIUUXSU-UHFFFAOYSA-N
XLogP6.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69431432
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 69431407
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427568
ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
CID 69441599
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69433687
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427764
3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69430957
3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69429826

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid (CID 69427223) is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid is CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is KLBDXLIUIUUXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O5/c1-2-42-27-12-8-9-24(22-27)17-19-37(20-18-32(38)39)34(41)31-16-6-4-14-29(31)28-13-3-5-15-30(28)33(40)36-23-25-10-7-11-26(35)21-25/h3-16,21-22H,2,17-20,23H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 585.10 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69427223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).