methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate

C13H16N2O2 — CID 14066612

IUPACmethyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
SMILESCOC(=O)[C@@]([11CH3])(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-13(14,12(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7,14H2,1-2H3/t13-/m0/s1/i1-1
InChIKeyRCUNGDZWHFRBBP-XOTOJZTHSA-N
MW231.28 g/mol
LogP1.60
Rot. Bonds3

About methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate

methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate (PubChem CID 14066612) has the molecular formula C13H16N2O2 and a molecular weight of 231.28 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
PubChem CID14066612
Molecular FormulaC13H16N2O2
Molecular Weight231.28 g/mol
Exact Mass231.13
IUPAC Namemethyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
SMILESCOC(=O)[C@@]([11CH3])(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-13(14,12(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7,14H2,1-2H3/t13-/m0/s1/i1-1
InChIKeyRCUNGDZWHFRBBP-XOTOJZTHSA-N
XLogP1.60
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
CID 90842063
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
(2R)-2-amino-N-(furan-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 124638519
4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 67671736
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-amino-N-[2-(1H-indol-3-yl)ethyl]-2-methylbutanamide
CID 79805542
N-(2-adamantyl)-2-amino-3-(1H-indol-3-yl)-2-methylpropanamide
CID 22417241
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22838883

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate?
The IUPAC name of methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate (CID 14066612) is methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate is COC(=O)[C@@]([11CH3])(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate?
The InChIKey is RCUNGDZWHFRBBP-XOTOJZTHSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(14,12(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7,14H2,1-2H3/t13-/m0/s1/i1-1.
What are the key properties of methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate?
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate has a molecular weight of 231.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate is sourced from PubChem (CID 14066612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).