(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid

C14H21NO2 — CID 100517847

IUPAC(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
SMILESCCCN(c1ccc(C)c(C)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-5-8-15(12(4)14(16)17)13-7-6-10(2)11(3)9-13/h6-7,9,12H,5,8H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyFZWGWFSZXCWQBQ-LBPRGKRZSA-N
MW235.33 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid

(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid (PubChem CID 100517847) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
PubChem CID100517847
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
SMILESCCCN(c1ccc(C)c(C)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-5-8-15(12(4)14(16)17)13-7-6-10(2)11(3)9-13/h6-7,9,12H,5,8H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyFZWGWFSZXCWQBQ-LBPRGKRZSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic 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-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 133150456
(2S)-2-(2-methoxy-5-methyl-N-propylanilino)propanoic acid
CID 100521538
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
CID 124550686
ethyl 2-amino-5-[propan-2-yl(propyl)amino]benzoate
CID 61307358
2-N-(3,4-dimethylphenyl)-2-N-ethylpropane-1,2-diamine
CID 82021074
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
(2R)-2-[naphthalen-1-yl(propyl)amino]propanoic acid
CID 125045111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid (CID 100517847) is (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid is CCCN(c1ccc(C)c(C)c1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid?
The InChIKey is FZWGWFSZXCWQBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-8-15(12(4)14(16)17)13-7-6-10(2)11(3)9-13/h6-7,9,12H,5,8H2,1-4H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid?
(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid is sourced from PubChem (CID 100517847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).