(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C20H22N2O2 — CID 10041814

IUPAC(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C20H22N2O2/c1-13-7-14(2)9-15(8-13)12-24-20(23)18(21)10-16-11-22-19-6-4-3-5-17(16)19/h3-9,11,18,22H,10,12,21H2,1-2H3/t18-/m0/s1
InChIKeyRGUDXLHTEUZZSX-SFHVURJKSA-N
MW322.41 g/mol
LogP3.40
Rot. Bonds5

About (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 10041814) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID10041814
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C20H22N2O2/c1-13-7-14(2)9-15(8-13)12-24-20(23)18(21)10-16-11-22-19-6-4-3-5-17(16)19/h3-9,11,18,22H,10,12,21H2,1-2H3/t18-/m0/s1
InChIKeyRGUDXLHTEUZZSX-SFHVURJKSA-N
XLogP3.40
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate 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

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
[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 19003130
(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 19003144
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 10314783
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 10041814) is (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is Cc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is RGUDXLHTEUZZSX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13-7-14(2)9-15(8-13)12-24-20(23)18(21)10-16-11-22-19-6-4-3-5-17(16)19/h3-9,11,18,22H,10,12,21H2,1-2H3/t18-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10041814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).