3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

C26H25ClN2O5 — CID 143139769

IUPAC3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCc1cc(-c2cccc(CNCC(=O)O)c2)ccc1CC(NC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C26H25ClN2O5/c1-16-11-20(19-6-4-5-17(12-19)14-28-15-24(30)31)10-9-18(16)13-23(26(33)34)29-25(32)21-7-2-3-8-22(21)27/h2-12,23,28H,13-15H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyMQADSXBVARXSRX-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.92
Rot. Bonds10

About 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (PubChem CID 143139769) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
PubChem CID143139769
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCc1cc(-c2cccc(CNCC(=O)O)c2)ccc1CC(NC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C26H25ClN2O5/c1-16-11-20(19-6-4-5-17(12-19)14-28-15-24(30)31)10-9-18(16)13-23(26(33)34)29-25(32)21-7-2-3-8-22(21)27/h2-12,23,28H,13-15H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyMQADSXBVARXSRX-UHFFFAOYSA-N
XLogP3.92
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
CID 22888761
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
CID 59834261
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
CID 59916136
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-chloro-N-[1-(5-fluoro-2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296500
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (CID 143139769) is 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is Cc1cc(-c2cccc(CNCC(=O)O)c2)ccc1CC(NC(=O)c1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The InChIKey is MQADSXBVARXSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-16-11-20(19-6-4-5-17(12-19)14-28-15-24(30)31)10-9-18(16)13-23(26(33)34)29-25(32)21-7-2-3-8-22(21)27/h2-12,23,28H,13-15H2,1H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid has a molecular weight of 480.95 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 143139769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).