(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid

C18H21NO3 — CID 91212076

IUPAC(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid
SMILESCOc1ccc(N(C)[C@@H](C)C(=O)O)cc1Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(18(20)21)19(2)16-9-10-17(22-3)15(12-16)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyRDTPPISYZUWNKD-ZDUSSCGKSA-N
MW299.37 g/mol
LogP3.20
Rot. Bonds6

About (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid

(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid (PubChem CID 91212076) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid
PubChem CID91212076
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid
SMILESCOc1ccc(N(C)[C@@H](C)C(=O)O)cc1Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(18(20)21)19(2)16-9-10-17(22-3)15(12-16)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyRDTPPISYZUWNKD-ZDUSSCGKSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)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

(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
N-(3-benzyl-4-methoxyphenyl)cyclopentanecarboxamide
CID 27038654
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998
N-(3-benzyl-4-methoxyphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 27038842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid?
The IUPAC name of (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid (CID 91212076) is (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid is COc1ccc(N(C)[C@@H](C)C(=O)O)cc1Cc1ccccc1.
What is the InChIKey of (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid?
The InChIKey is RDTPPISYZUWNKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(18(20)21)19(2)16-9-10-17(22-3)15(12-16)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid?
(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid is sourced from PubChem (CID 91212076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).