(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid

C18H22N2O3 — CID 66908446

IUPAC(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)ccc1NCCc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-23-17-12-14(11-15(19)18(21)22)7-8-16(17)20-10-9-13-5-3-2-4-6-13/h2-8,12,15,20H,9-11,19H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyJYVKMEYPSPUIAC-HNNXBMFYSA-N
MW314.39 g/mol
LogP2.30
Rot. Bonds8

About (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid

(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid (PubChem CID 66908446) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid
PubChem CID66908446
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)ccc1NCCc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-23-17-12-14(11-15(19)18(21)22)7-8-16(17)20-10-9-13-5-3-2-4-6-13/h2-8,12,15,20H,9-11,19H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyJYVKMEYPSPUIAC-HNNXBMFYSA-N
XLogP2.30
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]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-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119306736
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
4,5-dimethoxy-2-(2-phenylethylamino)benzamide
CID 141146407
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
(2S)-2-amino-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propanamide
CID 119303471
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid (CID 66908446) is (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid is COc1cc(C[C@H](N)C(=O)O)ccc1NCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid?
The InChIKey is JYVKMEYPSPUIAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-23-17-12-14(11-15(19)18(21)22)7-8-16(17)20-10-9-13-5-3-2-4-6-13/h2-8,12,15,20H,9-11,19H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid is sourced from PubChem (CID 66908446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).