tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate

C16H21NO2 — CID 170617478

IUPACtert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
SMILESC[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO2/c1-11(15(18)19-16(2,3)4)9-12-10-17-14-8-6-5-7-13(12)14/h5-8,10-11,17H,9H2,1-4H3/t11-/m0/s1
InChIKeyOKBBHDMVZIJBKV-NSHDSACASA-N
MW259.35 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate

tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate (PubChem CID 170617478) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
PubChem CID170617478
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
SMILESC[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO2/c1-11(15(18)19-16(2,3)4)9-12-10-17-14-8-6-5-7-13(12)14/h5-8,10-11,17H,9H2,1-4H3/t11-/m0/s1
InChIKeyOKBBHDMVZIJBKV-NSHDSACASA-N
XLogP3.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 10387527
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate (CID 170617478) is tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate is C[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
The InChIKey is OKBBHDMVZIJBKV-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(15(18)19-16(2,3)4)9-12-10-17-14-8-6-5-7-13(12)14/h5-8,10-11,17H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate has a molecular weight of 259.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 170617478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).