methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate

C13H16N2O2 — CID 10988127

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C13H16N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,7H2,1-2H3/t12-/m0/s1
InChIKeyRZRWZNRJBFLXSC-LBPRGKRZSA-N
MW232.28 g/mol
LogP1.47
Rot. Bonds4

About methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate (PubChem CID 10988127) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
PubChem CID10988127
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C13H16N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,7H2,1-2H3/t12-/m0/s1
InChIKeyRZRWZNRJBFLXSC-LBPRGKRZSA-N
XLogP1.47
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate (CID 10988127) is methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate is CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate?
The InChIKey is RZRWZNRJBFLXSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate has a molecular weight of 232.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 10988127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).