(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid

C13H17N3O4 — CID 107825937

IUPAC(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-4-3-5-8(2)11(7)16-13(20)15-9(12(18)19)6-10(14)17/h3-5,9H,6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m1/s1
InChIKeySBWWETAMKHNRJQ-SECBINFHSA-N
MW279.30 g/mol
LogP0.75
Rot. Bonds5

About (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107825937) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107825937
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-4-3-5-8(2)11(7)16-13(20)15-9(12(18)19)6-10(14)17/h3-5,9H,6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m1/s1
InChIKeySBWWETAMKHNRJQ-SECBINFHSA-N
XLogP0.75
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 61190244
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 107825937) is (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cccc(C)c1NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is SBWWETAMKHNRJQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-4-3-5-8(2)11(7)16-13(20)15-9(12(18)19)6-10(14)17/h3-5,9H,6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107825937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).