4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid

C16H24N2O3 — CID 80537936

IUPAC4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N(Cc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-12(2)18(11-14-7-5-4-6-8-14)16(21)17-10-9-13(3)15(19)20/h4-8,12-13H,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyWCQNGLPDUTXDKE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.72
Rot. Bonds7

About 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid

4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid (PubChem CID 80537936) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
PubChem CID80537936
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N(Cc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-12(2)18(11-14-7-5-4-6-8-14)16(21)17-10-9-13(3)15(19)20/h4-8,12-13H,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyWCQNGLPDUTXDKE-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic 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

1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-propan-2-ylurea
CID 108902247
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112971419
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
1-benzyl-3-[(1-phenylcyclopropyl)methyl]-1-propan-2-ylurea
CID 113213861
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315
1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
N-benzyl-N-propan-2-ylacetamide
CID 23534449
2-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 61266533

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid (CID 80537936) is 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)N(Cc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid?
The InChIKey is WCQNGLPDUTXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)18(11-14-7-5-4-6-8-14)16(21)17-10-9-13(3)15(19)20/h4-8,12-13H,9-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid?
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80537936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).