5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid

C14H17BrN2O4 — CID 63334744

IUPAC5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)NC(=O)CC(C)CC(=O)O)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-8(6-13(19)20)5-12(18)17-14(21)16-10-4-3-9(2)11(15)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyHZYVBGWJFOCSBC-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.91
Rot. Bonds5

About 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid

5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 63334744) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
PubChem CID63334744
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)NC(=O)CC(C)CC(=O)O)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-8(6-13(19)20)5-12(18)17-14(21)16-10-4-3-9(2)11(15)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyHZYVBGWJFOCSBC-UHFFFAOYSA-N
XLogP2.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-ethylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964654
5-(5-acetamido-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62964215
5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62941863
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
5-amino-N-(3-bromo-4-methylphenyl)-4-methylpentanamide
CID 82688133
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
CID 83768513

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid (CID 63334744) is 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid is Cc1ccc(NC(=O)NC(=O)CC(C)CC(=O)O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is HZYVBGWJFOCSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-8(6-13(19)20)5-12(18)17-14(21)16-10-4-3-9(2)11(15)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 63334744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).