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

C12H11BrN4O4 — CID 82698190

IUPAC4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H11BrN4O4/c13-7-1-2-8(6(3-7)5-14)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)
InChIKeyGVZDMTMKHIHBKN-UHFFFAOYSA-N
MW355.15 g/mol
LogP0.77
Rot. Bonds5

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

4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 82698190) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID82698190
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H11BrN4O4/c13-7-1-2-8(6(3-7)5-14)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)
InChIKeyGVZDMTMKHIHBKN-UHFFFAOYSA-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
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
(4-bromo-2-cyanophenyl)urea
CID 82708837
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid (CID 82698190) is 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is N#Cc1cc(Br)ccc1NC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is GVZDMTMKHIHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c13-7-1-2-8(6(3-7)5-14)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).
What are the key properties of 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(4-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 4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 82698190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).