(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid

C15H23NO4 — CID 120511723

IUPAC(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C15H23NO4/c1-4-5-6-13(15(17)18)16-10-11-7-8-12(19-2)9-14(11)20-3/h7-9,13,16H,4-6,10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyAWSJLZIAESBBBJ-ZDUSSCGKSA-N
MW281.35 g/mol
LogP2.44
Rot. Bonds9

About (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid

(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid (PubChem CID 120511723) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
PubChem CID120511723
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C15H23NO4/c1-4-5-6-13(15(17)18)16-10-11-7-8-12(19-2)9-14(11)20-3/h7-9,13,16H,4-6,10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyAWSJLZIAESBBBJ-ZDUSSCGKSA-N
XLogP2.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic 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-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67333483
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
CID 120511784
2-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83037173
2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
CID 65054790
1-butyl-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 47277958
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148
2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid (CID 120511723) is (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(OC)cc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid?
The InChIKey is AWSJLZIAESBBBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-5-6-13(15(17)18)16-10-11-7-8-12(19-2)9-14(11)20-3/h7-9,13,16H,4-6,10H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid?
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 120511723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).