methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H21F3N2O4 — CID 22838883

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C18H21F3N2O4/c1-16(2,18(19,20)21)27-15(25)23-17(3,14(24)26-4)9-11-10-22-13-8-6-5-7-12(11)13/h5-8,10,22H,9H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyIKKGNDYCNFRTJA-KRWDZBQOSA-N
MW386.37 g/mol
LogP3.71
Rot. Bonds5

About methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22838883) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID22838883
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C18H21F3N2O4/c1-16(2,18(19,20)21)27-15(25)23-17(3,14(24)26-4)9-11-10-22-13-8-6-5-7-12(11)13/h5-8,10,22H,9H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyIKKGNDYCNFRTJA-KRWDZBQOSA-N
XLogP3.71
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
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methyl N-[(2S)-2-cyano-1-(1H-indol-3-yl)propan-2-yl]carbamate
CID 10988925
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid
CID 22838884
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22838883) is methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IKKGNDYCNFRTJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-16(2,18(19,20)21)27-15(25)23-17(3,14(24)26-4)9-11-10-22-13-8-6-5-7-12(11)13/h5-8,10,22H,9H2,1-4H3,(H,23,25)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 386.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22838883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).