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

C13H16BrN3O4 — CID 107825458

IUPAC(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-6-3-8(14)4-7(2)11(6)17-13(21)16-9(12(19)20)5-10(15)18/h3-4,9H,5H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m1/s1
InChIKeyUWVDVVWRLXQDIJ-SECBINFHSA-N
MW358.19 g/mol
LogP1.52
Rot. Bonds5

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

(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107825458) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107825458
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-6-3-8(14)4-7(2)11(6)17-13(21)16-9(12(19)20)5-10(15)18/h3-4,9H,5H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m1/s1
InChIKeyUWVDVVWRLXQDIJ-SECBINFHSA-N
XLogP1.52
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.52
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)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
(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
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61195411
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 107825458) is (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cc(Br)cc(C)c1NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is UWVDVVWRLXQDIJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-6-3-8(14)4-7(2)11(6)17-13(21)16-9(12(19)20)5-10(15)18/h3-4,9H,5H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.52, 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-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107825458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).