(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid

C17H25NO2 — CID 122037087

IUPAC(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(C2CCC2)cc1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-12(2)10-16(17(19)20)18-11-13-6-8-15(9-7-13)14-4-3-5-14/h6-9,12,14,16,18H,3-5,10-11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyQHNWYQYOHUMSMD-INIZCTEOSA-N
MW275.39 g/mol
LogP3.54
Rot. Bonds7

About (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid

(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 122037087) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid
PubChem CID122037087
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(C2CCC2)cc1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-12(2)10-16(17(19)20)18-11-13-6-8-15(9-7-13)14-4-3-5-14/h6-9,12,14,16,18H,3-5,10-11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyQHNWYQYOHUMSMD-INIZCTEOSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4-cyclobutylphenyl)methylamino]-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

2-[(4-cyclopentylphenyl)methylamino]pentanoic acid
CID 122039745
(2S)-2-[(4-cyclobutylphenyl)methylamino]-2-phenylacetic acid
CID 122038518
N-[(4-cyclopropylphenyl)methyl]propan-2-amine
CID 62491335
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 102535707
4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 3884568
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
4-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]pentanoic acid
CID 62095154
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-methylpentanamide
CID 132571850
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid (CID 122037087) is (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1ccc(C2CCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is QHNWYQYOHUMSMD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)10-16(17(19)20)18-11-13-6-8-15(9-7-13)14-4-3-5-14/h6-9,12,14,16,18H,3-5,10-11H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122037087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).