(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

C27H25ClN2O6 — CID 59916150

IUPAC(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCC(=O)N(CC(=O)O)Cc1ccc(-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)cc1
InChIInChI=1S/C27H25ClN2O6/c1-17(31)30(16-25(32)33)15-19-8-12-21(13-9-19)20-10-6-18(7-11-20)14-24(27(35)36)29-26(34)22-4-2-3-5-23(22)28/h2-13,24H,14-16H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t24-/m0/s1
InChIKeyKQCHZLQSJIHHOJ-DEOSSOPVSA-N
MW508.96 g/mol
LogP3.87
Rot. Bonds10

About (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (PubChem CID 59916150) has the molecular formula C27H25ClN2O6 and a molecular weight of 508.96 g/mol. Its IUPAC name is (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
PubChem CID59916150
Molecular FormulaC27H25ClN2O6
Molecular Weight508.96 g/mol
Exact Mass508.14
IUPAC Name(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCC(=O)N(CC(=O)O)Cc1ccc(-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)cc1
InChIInChI=1S/C27H25ClN2O6/c1-17(31)30(16-25(32)33)15-19-8-12-21(13-9-19)20-10-6-18(7-11-20)14-24(27(35)36)29-26(34)22-4-2-3-5-23(22)28/h2-13,24H,14-16H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t24-/m0/s1
InChIKeyKQCHZLQSJIHHOJ-DEOSSOPVSA-N
XLogP3.87
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
CID 59916136
(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 99781231
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
CID 22888761
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
CID 59834261
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (CID 59916150) is (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is CC(=O)N(CC(=O)O)Cc1ccc(-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The InChIKey is KQCHZLQSJIHHOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25ClN2O6/c1-17(31)30(16-25(32)33)15-19-8-12-21(13-9-19)20-10-6-18(7-11-20)14-24(27(35)36)29-26(34)22-4-2-3-5-23(22)28/h2-13,24H,14-16H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid has a molecular weight of 508.96 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 59916150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).