(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid

C26H26Cl2N2O3 — CID 46701277

IUPAC(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
SMILESCCC(Nc1cccc(-c2ccc(C(=O)N[C@@H](C)C(=O)O)c(Cl)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C26H26Cl2N2O3/c1-4-24(19-9-11-22(27)15(2)12-19)30-20-7-5-6-17(13-20)18-8-10-21(23(28)14-18)25(31)29-16(3)26(32)33/h5-14,16,24,30H,4H2,1-3H3,(H,29,31)(H,32,33)/t16-,24?/m0/s1
InChIKeyICSFANGVOVEYJY-FXIRQEPWSA-N
MW485.41 g/mol
LogP6.73
Rot. Bonds8

About (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid

(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid (PubChem CID 46701277) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
PubChem CID46701277
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Name(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
SMILESCCC(Nc1cccc(-c2ccc(C(=O)N[C@@H](C)C(=O)O)c(Cl)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C26H26Cl2N2O3/c1-4-24(19-9-11-22(27)15(2)12-19)30-20-7-5-6-17(13-20)18-8-10-21(23(28)14-18)25(31)29-16(3)26(32)33/h5-14,16,24,30H,4H2,1-3H3,(H,29,31)(H,32,33)/t16-,24?/m0/s1
InChIKeyICSFANGVOVEYJY-FXIRQEPWSA-N
XLogP6.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538163
2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538028
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid
CID 67537898
2,4-dichloro-N-[1-(3,4-dimethylphenyl)propyl]benzamide
CID 132651752
2-chloro-4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43736518
2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
CID 67538180
2-chloro-4-[1-(4-methylphenyl)propylamino]benzamide
CID 43736529
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
CID 143638899
(2S)-2-[(3-chloropyridine-4-carbonyl)amino]propanoic acid
CID 66462207
1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid
CID 67538564
2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 67538796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid (CID 46701277) is (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid is CCC(Nc1cccc(-c2ccc(C(=O)N[C@@H](C)C(=O)O)c(Cl)c2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is ICSFANGVOVEYJY-FXIRQEPWSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c1-4-24(19-9-11-22(27)15(2)12-19)30-20-7-5-6-17(13-20)18-8-10-21(23(28)14-18)25(31)29-16(3)26(32)33/h5-14,16,24,30H,4H2,1-3H3,(H,29,31)(H,32,33)/t16-,24?/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid?
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 485.41 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46701277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).