(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid

C12H11BrN4O4 — CID 107829654

IUPAC(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H11BrN4O4/c13-7-2-1-6(5-14)8(3-7)16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m1/s1
InChIKeyDWMPLDXJJNFCJG-SECBINFHSA-N
MW355.15 g/mol
LogP0.77
Rot. Bonds5

About (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107829654) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107829654
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H11BrN4O4/c13-7-2-1-6(5-14)8(3-7)16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m1/s1
InChIKeyDWMPLDXJJNFCJG-SECBINFHSA-N
XLogP0.77
TPSA145.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (CID 107829654) is (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is N#Cc1ccc(Br)cc1NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is DWMPLDXJJNFCJG-SECBINFHSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c13-7-2-1-6(5-14)8(3-7)16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 355.15 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107829654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).