(2S)-2-(3,5-dimethylanilino)pentanoic acid

C13H19NO2 — CID 40788515

IUPAC(2S)-2-(3,5-dimethylanilino)pentanoic acid
SMILESCCC[C@H](Nc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-5-12(13(15)16)14-11-7-9(2)6-10(3)8-11/h6-8,12,14H,4-5H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyOKKMVSPNBHBLNI-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.97
Rot. Bonds5

About (2S)-2-(3,5-dimethylanilino)pentanoic acid

(2S)-2-(3,5-dimethylanilino)pentanoic acid (PubChem CID 40788515) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylanilino)pentanoic acid
PubChem CID40788515
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-(3,5-dimethylanilino)pentanoic acid
SMILESCCC[C@H](Nc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-5-12(13(15)16)14-11-7-9(2)6-10(3)8-11/h6-8,12,14H,4-5H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyOKKMVSPNBHBLNI-LBPRGKRZSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(3,5-dimethylanilino)pentanoic 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

(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
(2S)-2-anilinopentanoic acid
CID 22847649
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
2-(4-ethylanilino)pentanoic acid
CID 83038138
2-(3-methylanilino)heptanoic acid
CID 54890661
2-(3-bromo-4-fluoroanilino)pentanoic acid
CID 104777722
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-(4-methylanilino)heptanoic acid
CID 54889807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylanilino)pentanoic acid?
The IUPAC name of (2S)-2-(3,5-dimethylanilino)pentanoic acid (CID 40788515) is (2S)-2-(3,5-dimethylanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethylanilino)pentanoic acid?
The canonical SMILES for (2S)-2-(3,5-dimethylanilino)pentanoic acid is CCC[C@H](Nc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3,5-dimethylanilino)pentanoic acid?
The InChIKey is OKKMVSPNBHBLNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-12(13(15)16)14-11-7-9(2)6-10(3)8-11/h6-8,12,14H,4-5H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylanilino)pentanoic acid?
(2S)-2-(3,5-dimethylanilino)pentanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylanilino)pentanoic acid is sourced from PubChem (CID 40788515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).