2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid

C14H19BrN2O3 — CID 115430785

IUPAC2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-14(4-2,12(18)19)9-16-13(20)17-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyDGXBSGKUICUKSH-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.46
Rot. Bonds6

About 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid

2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 115430785) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID115430785
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-14(4-2,12(18)19)9-16-13(20)17-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyDGXBSGKUICUKSH-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic 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

2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430757
2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115429858
2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea
CID 158170936
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430752
1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 71672109
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
CID 115429457
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid (CID 115430785) is 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is DGXBSGKUICUKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-14(4-2,12(18)19)9-16-13(20)17-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).