(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid

C15H23NO2 — CID 120510814

IUPAC(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
SMILESCc1ccc(C)c(CN[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-10(2)7-14(15(17)18)16-9-13-8-11(3)5-6-12(13)4/h5-6,8,10,14,16H,7,9H2,1-4H3,(H,17,18)/t14-/m0/s1
InChIKeyAUGNJJKJPIJHLP-AWEZNQCLSA-N
MW249.35 g/mol
LogP2.89
Rot. Bonds6

About (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid

(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 120510814) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
PubChem CID120510814
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
SMILESCc1ccc(C)c(CN[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-10(2)7-14(15(17)18)16-9-13-8-11(3)5-6-12(13)4/h5-6,8,10,14,16H,7,9H2,1-4H3,(H,17,18)/t14-/m0/s1
InChIKeyAUGNJJKJPIJHLP-AWEZNQCLSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
N-[(2,5-dimethylphenyl)methyl]propan-2-amine
CID 43090140
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
CID 54960586
2-[(2,5-dimethylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406667
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid (CID 120510814) is (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid is Cc1ccc(C)c(CN[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is AUGNJJKJPIJHLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10(2)7-14(15(17)18)16-9-13-8-11(3)5-6-12(13)4/h5-6,8,10,14,16H,7,9H2,1-4H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).