4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H13BrN2O4 — CID 61410306

IUPAC4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O4/c13-9-3-1-2-8(6-9)7-14-12(19)15-10(16)4-5-11(17)18/h1-3,6H,4-5,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyLGVYOFOXOMOXOO-UHFFFAOYSA-N
MW329.15 g/mol
LogP1.64
Rot. Bonds5

About 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 61410306) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID61410306
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O4/c13-9-3-1-2-8(6-9)7-14-12(19)15-10(16)4-5-11(17)18/h1-3,6H,4-5,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyLGVYOFOXOMOXOO-UHFFFAOYSA-N
XLogP1.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
2-[2-[(3-bromophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 7357757
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 61410306) is 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is LGVYOFOXOMOXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-9-3-1-2-8(6-9)7-14-12(19)15-10(16)4-5-11(17)18/h1-3,6H,4-5,7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 329.15 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61410306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).