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

C12H14BrN3O4 — CID 107825654

IUPAC(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Br)ccc1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H14BrN3O4/c1-6-4-7(13)2-3-8(6)15-12(20)16-9(11(18)19)5-10(14)17/h2-4,9H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m1/s1
InChIKeyKWXVSMKWVSOHDP-SECBINFHSA-N
MW344.17 g/mol
LogP1.21
Rot. Bonds5

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

(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107825654) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107825654
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Br)ccc1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H14BrN3O4/c1-6-4-7(13)2-3-8(6)15-12(20)16-9(11(18)19)5-10(14)17/h2-4,9H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m1/s1
InChIKeyKWXVSMKWVSOHDP-SECBINFHSA-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

N-(4-bromo-2-methylphenyl)-2-methylbutanediamide
CID 82124667
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2R)-4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828653
4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 82698190
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43240165
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 107825654) is (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cc(Br)ccc1NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is KWXVSMKWVSOHDP-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-6-4-7(13)2-3-8(6)15-12(20)16-9(11(18)19)5-10(14)17/h2-4,9H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-bromo-2-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-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107825654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).