(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid

C28H29ClN2O4 — CID 70562577

IUPAC(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid
SMILESCCC(Nc1c(C)cccc1C)C(=O)c1ccc(C[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C28H29ClN2O4/c1-4-23(30-25-17(2)6-5-7-18(25)3)26(32)20-10-8-19(9-11-20)16-24(28(34)35)31-27(33)21-12-14-22(29)15-13-21/h5-15,23-24,30H,4,16H2,1-3H3,(H,31,33)(H,34,35)/t23?,24-/m0/s1
InChIKeyVRKWZTJRYMLYRH-CGAIIQECSA-N
MW493.00 g/mol
LogP5.46
Rot. Bonds10

About (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid

(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid (PubChem CID 70562577) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid
PubChem CID70562577
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid
SMILESCCC(Nc1c(C)cccc1C)C(=O)c1ccc(C[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C28H29ClN2O4/c1-4-23(30-25-17(2)6-5-7-18(25)3)26(32)20-10-8-19(9-11-20)16-24(28(34)35)31-27(33)21-12-14-22(29)15-13-21/h5-15,23-24,30H,4,16H2,1-3H3,(H,31,33)(H,34,35)/t23?,24-/m0/s1
InChIKeyVRKWZTJRYMLYRH-CGAIIQECSA-N
XLogP5.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
1-phenyl-2-(2,4,6-trimethylanilino)butan-1-one
CID 162415494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid (CID 70562577) is (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid is CCC(Nc1c(C)cccc1C)C(=O)c1ccc(C[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid?
The InChIKey is VRKWZTJRYMLYRH-CGAIIQECSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-4-23(30-25-17(2)6-5-7-18(25)3)26(32)20-10-8-19(9-11-20)16-24(28(34)35)31-27(33)21-12-14-22(29)15-13-21/h5-15,23-24,30H,4,16H2,1-3H3,(H,31,33)(H,34,35)/t23?,24-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid?
(2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid has a molecular weight of 493.00 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorobenzoyl)amino]-3-[4-[2-(2,6-dimethylanilino)butanoyl]phenyl]propanoic acid is sourced from PubChem (CID 70562577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).