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

C13H16N2O2 — CID 57296369

IUPACmethyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
SMILES[2H]C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)OC
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/i1D
InChIKeyRCUNGDZWHFRBBP-VBVYNBRASA-N
MW233.29 g/mol
LogP1.60
Rot. Bonds4

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

methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate (PubChem CID 57296369) has the molecular formula C13H16N2O2 and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
PubChem CID57296369
Molecular FormulaC13H16N2O2
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Namemethyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
SMILES[2H]C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)OC
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/i1D
InChIKeyRCUNGDZWHFRBBP-VBVYNBRASA-N
XLogP1.60
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
CID 90842063
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
(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
methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate
CID 54529650
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
CID 146165215

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate (CID 57296369) is methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate is [2H]C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate?
The InChIKey is RCUNGDZWHFRBBP-VBVYNBRASA-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/i1D.
What are the key properties of methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate has a molecular weight of 233.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 57296369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).