2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid

C17H21FN2O4 — CID 68722431

IUPAC2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCCCCOC(=O)NC(C)(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C17H21FN2O4/c1-3-4-7-24-16(23)20-17(2,15(21)22)9-11-10-19-14-8-12(18)5-6-13(11)14/h5-6,8,10,19H,3-4,7,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQWUUHRBNJQMCFY-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.22
Rot. Bonds7

About 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid

2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 68722431) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID68722431
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCCCCOC(=O)NC(C)(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C17H21FN2O4/c1-3-4-7-24-16(23)20-17(2,15(21)22)9-11-10-19-14-8-12(18)5-6-13(11)14/h5-6,8,10,19H,3-4,7,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQWUUHRBNJQMCFY-UHFFFAOYSA-N
XLogP3.22
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-methyl-2-(4,4,4-trichlorobutoxycarbonylamino)propanoic acid
CID 22838884
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
2-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 119187887
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 57261981
ethyl (2R)-2-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]propanoate
CID 172548012
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
1-(6-fluoro-1H-indol-3-yl)-2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 174350900
2-(6-fluoro-1H-indol-3-yl)-N,N-dipropylacetamide
CID 113209412
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278305
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-pentylpropanamide
CID 113210360

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid (CID 68722431) is 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid is CCCCOC(=O)NC(C)(Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is QWUUHRBNJQMCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-3-4-7-24-16(23)20-17(2,15(21)22)9-11-10-19-14-8-12(18)5-6-13(11)14/h5-6,8,10,19H,3-4,7,9H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 336.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 68722431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).