2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid

C12H15BrN2O3 — CID 61182819

IUPAC2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-10(11(16)17)15-12(18)14-8-4-5-9(13)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKBTVGFQWHPJGHM-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.74
Rot. Bonds4

About 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid

2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 61182819) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
PubChem CID61182819
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-10(11(16)17)15-12(18)14-8-4-5-9(13)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKBTVGFQWHPJGHM-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid (CID 61182819) is 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid is CCC(NC(=O)Nc1ccc(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is KBTVGFQWHPJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-10(11(16)17)15-12(18)14-8-4-5-9(13)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid?
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).