(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid

C10H11ClN2O3 — CID 140931102

IUPAC(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
SMILES[2H]c1c([2H])c(C(=O)C[C@H](N)C(=O)O)c(N)c([2H])c1Cl
InChIInChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1/i1D,2D,3D
InChIKeyHQLHZNDJQSRKDT-RJWLWELZSA-N
MW245.68 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid

(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid (PubChem CID 140931102) has the molecular formula C10H11ClN2O3 and a molecular weight of 245.68 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
PubChem CID140931102
Molecular FormulaC10H11ClN2O3
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
SMILES[2H]c1c([2H])c(C(=O)C[C@H](N)C(=O)O)c(N)c([2H])c1Cl
InChIInChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1/i1D,2D,3D
InChIKeyHQLHZNDJQSRKDT-RJWLWELZSA-N
XLogP0.91
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic 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

2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
CID 140931109
2-amino-4-(2-amino-4-chloro-3,5-dideuteriophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931082
(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 106702681
(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid
CID 18656062
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
2-amino-4-(2-amino-3,5-diiodophenyl)-4-oxobutanoic acid
CID 118145991
(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid
CID 122177971
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
CID 173060561
CID 173060561
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
CID 91337072
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid (CID 140931102) is (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid is [2H]c1c([2H])c(C(=O)C[C@H](N)C(=O)O)c(N)c([2H])c1Cl.
What is the InChIKey of (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid?
The InChIKey is HQLHZNDJQSRKDT-RJWLWELZSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1/i1D,2D,3D.
What are the key properties of (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid?
(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid has a molecular weight of 245.68 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 140931102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).