methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate

C15H18N2O3 — CID 84598942

IUPACmethyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C15H18N2O3/c1-10(15(19)20-2)17-14(18)6-4-11-3-5-13-12(9-11)7-8-16-13/h3,5,7-10,16H,4,6H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyYKTAIACNQJAQRO-JTQLQIEISA-N
MW274.32 g/mol
LogP1.78
Rot. Bonds5

About methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate

methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate (PubChem CID 84598942) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate
PubChem CID84598942
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C15H18N2O3/c1-10(15(19)20-2)17-14(18)6-4-11-3-5-13-12(9-11)7-8-16-13/h3,5,7-10,16H,4,6H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyYKTAIACNQJAQRO-JTQLQIEISA-N
XLogP1.78
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]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

3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
CID 120522675
(2R)-5-amino-2-[3-(1H-indol-5-yl)propanoylamino]-5-oxopentanoic acid
CID 166310395
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
CID 120512445
1-(1H-indol-5-yl)-4-methylpentan-3-one
CID 22572822
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-5-yl)propanamide
CID 71840809
N-(2-hydroxypropyl)-2-(1H-indol-5-yl)acetamide
CID 84577469
N-(1H-indol-5-yl)-3-(3-methoxyphenyl)propanamide
CID 110730751
methyl (2R)-2-amino-2-(1H-indol-5-yl)acetate
CID 131526259
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
CID 86865868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate (CID 84598942) is methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCc1ccc2[nH]ccc2c1.
What is the InChIKey of methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate?
The InChIKey is YKTAIACNQJAQRO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(15(19)20-2)17-14(18)6-4-11-3-5-13-12(9-11)7-8-16-13/h3,5,7-10,16H,4,6H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate?
methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate has a molecular weight of 274.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate is sourced from PubChem (CID 84598942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).