2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid

C20H22Cl2N2O5 — CID 158648448

IUPAC2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)O.N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H12ClNO3.C9H10ClNO2/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16);1-4,8H,5,11H2,(H,12,13)/t;8-/m.0/s1
InChIKeyIBGKEULGMPVMHI-WDBKTSHHSA-N
MW441.31 g/mol
LogP2.77
Rot. Bonds7

About 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid

2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid (PubChem CID 158648448) has the molecular formula C20H22Cl2N2O5 and a molecular weight of 441.31 g/mol. Its IUPAC name is 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
PubChem CID158648448
Molecular FormulaC20H22Cl2N2O5
Molecular Weight441.31 g/mol
Exact Mass440.09
IUPAC Name2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)O.N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H12ClNO3.C9H10ClNO2/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16);1-4,8H,5,11H2,(H,12,13)/t;8-/m.0/s1
InChIKeyIBGKEULGMPVMHI-WDBKTSHHSA-N
XLogP2.77
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
CID 22411398
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid (CID 158648448) is 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid is CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)O.N[C@@H](Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
The InChIKey is IBGKEULGMPVMHI-WDBKTSHHSA-N. The full InChI is InChI=1S/C11H12ClNO3.C9H10ClNO2/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16);1-4,8H,5,11H2,(H,12,13)/t;8-/m.0/s1.
What are the key properties of 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid?
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid has a molecular weight of 441.31 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 158648448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).