(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid

C20H22N2O4 — CID 175213242

IUPAC(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(C(O)COCc3ccccc3)ccc12)C(=O)O
InChIInChI=1S/C20H22N2O4/c21-17(20(24)25)8-15-10-22-18-9-14(6-7-16(15)18)19(23)12-26-11-13-4-2-1-3-5-13/h1-7,9-10,17,19,22-23H,8,11-12,21H2,(H,24,25)/t17-,19?/m0/s1
InChIKeyZCPUEXIEOPEPKO-KKFHFHRHSA-N
MW354.41 g/mol
LogP2.37
Rot. Bonds8

About (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 175213242) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid
PubChem CID175213242
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(C(O)COCc3ccccc3)ccc12)C(=O)O
InChIInChI=1S/C20H22N2O4/c21-17(20(24)25)8-15-10-22-18-9-14(6-7-16(15)18)19(23)12-26-11-13-4-2-1-3-5-13/h1-7,9-10,17,19,22-23H,8,11-12,21H2,(H,24,25)/t17-,19?/m0/s1
InChIKeyZCPUEXIEOPEPKO-KKFHFHRHSA-N
XLogP2.37
TPSA108.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]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

2-amino-3-(6-propan-2-yl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 158407145
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid
CID 141111663
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid (CID 175213242) is (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid is N[C@@H](Cc1c[nH]c2cc(C(O)COCc3ccccc3)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is ZCPUEXIEOPEPKO-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H22N2O4/c21-17(20(24)25)8-15-10-22-18-9-14(6-7-16(15)18)19(23)12-26-11-13-4-2-1-3-5-13/h1-7,9-10,17,19,22-23H,8,11-12,21H2,(H,24,25)/t17-,19?/m0/s1.
What are the key properties of (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[6-(1-hydroxy-2-phenylmethoxyethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 175213242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).