prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate

C21H28FN3O6 — CID 166709085

IUPACprop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate
SMILESC=CCOC(=O)c1ccc(F)c(NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28FN3O6/c1-7-10-30-19(28)14-8-9-15(22)16(11-14)25-18(27)12(2)23-17(26)13(3)24-20(29)31-21(4,5)6/h7-9,11-13H,1,10H2,2-6H3,(H,23,26)(H,24,29)(H,25,27)
InChIKeyJYXDLSHSPBKMNW-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.52
Rot. Bonds8

About prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate

prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate (PubChem CID 166709085) has the molecular formula C21H28FN3O6 and a molecular weight of 437.47 g/mol. Its IUPAC name is prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate
PubChem CID166709085
Molecular FormulaC21H28FN3O6
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Nameprop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate
SMILESC=CCOC(=O)c1ccc(F)c(NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28FN3O6/c1-7-10-30-19(28)14-8-9-15(22)16(11-14)25-18(27)12(2)23-17(26)13(3)24-20(29)31-21(4,5)6/h7-9,11-13H,1,10H2,2-6H3,(H,23,26)(H,24,29)(H,25,27)
InChIKeyJYXDLSHSPBKMNW-UHFFFAOYSA-N
XLogP2.52
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
CID 70920806
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[1-[[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 163242479
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate?
The IUPAC name of prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate (CID 166709085) is prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate.
What is the SMILES notation for prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate?
The canonical SMILES for prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate is C=CCOC(=O)c1ccc(F)c(NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate?
The InChIKey is JYXDLSHSPBKMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O6/c1-7-10-30-19(28)14-8-9-15(22)16(11-14)25-18(27)12(2)23-17(26)13(3)24-20(29)31-21(4,5)6/h7-9,11-13H,1,10H2,2-6H3,(H,23,26)(H,24,29)(H,25,27).
What are the key properties of prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate?
prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate has a molecular weight of 437.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate is sourced from PubChem (CID 166709085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).