2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid

C15H23NO2 — CID 20993417

IUPAC2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H23NO2/c1-11(2)14(15(17)18)16(12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3,(H,17,18)
InChIKeyMHNZXZDHORTCNJ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.01
Rot. Bonds6

About 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid

2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid (PubChem CID 20993417) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
PubChem CID20993417
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H23NO2/c1-11(2)14(15(17)18)16(12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3,(H,17,18)
InChIKeyMHNZXZDHORTCNJ-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[benzyl(propan-2-yl)amino]-3-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

(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid
CID 150753564
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
1-[benzyl(1-hydroxyethyl)amino]ethanol;hydrochloride
CID 173430538
N-benzyl-N-propan-2-ylacetamide
CID 23534449
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
3-[benzyl(formyl)amino]-N,4-dimethyl-2-oxopentanamide
CID 139329226

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid (CID 20993417) is 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is MHNZXZDHORTCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)14(15(17)18)16(12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid?
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 20993417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).