methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate

C12H17NO3 — CID 171935110

IUPACmethyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)[C@@H](N)CCc1ccc(OC)cc1
InChIInChI=1S/C12H17NO3/c1-15-10-6-3-9(4-7-10)5-8-11(13)12(14)16-2/h3-4,6-7,11H,5,8,13H2,1-2H3/t11-/m0/s1
InChIKeyUBKLSQJKOLOXHM-NSHDSACASA-N
MW223.27 g/mol
LogP1.13
Rot. Bonds5

About methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate

methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate (PubChem CID 171935110) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
PubChem CID171935110
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)[C@@H](N)CCc1ccc(OC)cc1
InChIInChI=1S/C12H17NO3/c1-15-10-6-3-9(4-7-10)5-8-11(13)12(14)16-2/h3-4,6-7,11H,5,8,13H2,1-2H3/t11-/m0/s1
InChIKeyUBKLSQJKOLOXHM-NSHDSACASA-N
XLogP1.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate 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-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
5-(4-methoxyphenyl)-2-methylpent-1-en-3-amine
CID 105005375
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
2-amino-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 43649353
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate (CID 171935110) is methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate is COC(=O)[C@@H](N)CCc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate?
The InChIKey is UBKLSQJKOLOXHM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-10-6-3-9(4-7-10)5-8-11(13)12(14)16-2/h3-4,6-7,11H,5,8,13H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate?
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate has a molecular weight of 223.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 171935110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).