4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid

C12H14ClN3O4 — CID 66252939

IUPAC4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cccc(Cl)c1NC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H14ClN3O4/c1-6-3-2-4-7(13)10(6)16-12(20)15-8(11(18)19)5-9(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyRPBSYYCRABGULE-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.10
Rot. Bonds5

About 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid

4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 66252939) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID66252939
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cccc(Cl)c1NC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H14ClN3O4/c1-6-3-2-4-7(13)10(6)16-12(20)15-8(11(18)19)5-9(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyRPBSYYCRABGULE-UHFFFAOYSA-N
XLogP1.10
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
5-amino-2-[(2,6-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 65498843
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
CID 58994847
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686781
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 66252939) is 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cccc(Cl)c1NC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is RPBSYYCRABGULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-6-3-2-4-7(13)10(6)16-12(20)15-8(11(18)19)5-9(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 299.71 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 66252939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).