5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid

C12H13BrClN3O4 — CID 103480866

IUPAC5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)Nc1cccc(Cl)c1Br)C(=O)O
InChIInChI=1S/C12H13BrClN3O4/c13-10-6(14)2-1-3-7(10)16-12(21)17-8(11(19)20)4-5-9(15)18/h1-3,8H,4-5H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyBVDAGQSKAWHOEE-UHFFFAOYSA-N
MW378.61 g/mol
LogP1.94
Rot. Bonds6

About 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid

5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid (PubChem CID 103480866) has the molecular formula C12H13BrClN3O4 and a molecular weight of 378.61 g/mol. Its IUPAC name is 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
PubChem CID103480866
Molecular FormulaC12H13BrClN3O4
Molecular Weight378.61 g/mol
Exact Mass376.98
IUPAC Name5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)Nc1cccc(Cl)c1Br)C(=O)O
InChIInChI=1S/C12H13BrClN3O4/c13-10-6(14)2-1-3-7(10)16-12(21)17-8(11(19)20)4-5-9(15)18/h1-3,8H,4-5H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyBVDAGQSKAWHOEE-UHFFFAOYSA-N
XLogP1.94
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
5-amino-2-[(2,6-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 65498843
(2R)-5-amino-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107830691
5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107628334
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
(2R)-5-amino-2-[(2,6-dimethyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107831001
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
(2R)-2-(naphthalen-1-ylcarbamoylamino)pentanedioic acid
CID 95559600
(2R)-5-amino-2-[(4-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107830876

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid (CID 103480866) is 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)Nc1cccc(Cl)c1Br)C(=O)O.
What is the InChIKey of 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid?
The InChIKey is BVDAGQSKAWHOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O4/c13-10-6(14)2-1-3-7(10)16-12(21)17-8(11(19)20)4-5-9(15)18/h1-3,8H,4-5H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid?
5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid has a molecular weight of 378.61 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 103480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).