(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid

C12H14BrN3O4 — CID 107828557

IUPAC(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1Br
InChIInChI=1S/C12H14BrN3O4/c1-6-3-2-4-7(10(6)13)15-12(20)16-8(11(18)19)5-9(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m1/s1
InChIKeyUSNNIHSWUVVNNO-MRVPVSSYSA-N
MW344.17 g/mol
LogP1.21
Rot. Bonds5

About (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107828557) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107828557
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1Br
InChIInChI=1S/C12H14BrN3O4/c1-6-3-2-4-7(10(6)13)15-12(20)16-8(11(18)19)5-9(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m1/s1
InChIKeyUSNNIHSWUVVNNO-MRVPVSSYSA-N
XLogP1.21
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
(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-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825787
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 107828557) is (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cccc(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1Br.
What is the InChIKey of (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is USNNIHSWUVVNNO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-6-3-2-4-7(10(6)13)15-12(20)16-8(11(18)19)5-9(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 344.17 g/mol, XLogP of 1.21, 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-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107828557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).