(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H18F2N2O4 — CID 86643510

IUPAC(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(=O)O
InChIInChI=1S/C16H18F2N2O4/c1-16(2,3)24-15(23)20-13(14(21)22)4-8-7-19-12-6-11(18)10(17)5-9(8)12/h5-7,13,19H,4H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyIWDQEXHTJIYEMA-ZDUSSCGKSA-N
MW340.33 g/mol
LogP2.97
Rot. Bonds4

About (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 86643510) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID86643510
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(=O)O
InChIInChI=1S/C16H18F2N2O4/c1-16(2,3)24-15(23)20-13(14(21)22)4-8-7-19-12-6-11(18)10(17)5-9(8)12/h5-7,13,19H,4H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyIWDQEXHTJIYEMA-ZDUSSCGKSA-N
XLogP2.97
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
CID 139431983
(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156901408
tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59410544
(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 86643510) is (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(=O)O.
What is the InChIKey of (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IWDQEXHTJIYEMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-16(2,3)24-15(23)20-13(14(21)22)4-8-7-19-12-6-11(18)10(17)5-9(8)12/h5-7,13,19H,4H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 340.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 86643510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).