4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19BrN2O3 — CID 62049442

IUPAC4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(Br)ccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9-8-10(15)4-5-11(9)16-13(20)17-14(2,3)7-6-12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPDQDYHPEFDNSCL-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.52
Rot. Bonds5

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

4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 62049442) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID62049442
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(Br)ccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9-8-10(15)4-5-11(9)16-13(20)17-14(2,3)7-6-12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPDQDYHPEFDNSCL-UHFFFAOYSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260
4-methyl-4-[(3-methyl-4-pyridinyl)carbamoylamino]pentanoic acid
CID 122088445
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894507
4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
CID 122076052
4-[(1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 122087152
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 62049442) is 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1cc(Br)ccc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is PDQDYHPEFDNSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-8-10(15)4-5-11(9)16-13(20)17-14(2,3)7-6-12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 62049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).