methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

C18H24FNO5 — CID 86633288

IUPACmethyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
SMILESCOC(=O)[C@@H](CCCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO5/c1-18(2,3)25-17(23)20-14(16(22)24-4)6-5-7-15(21)12-8-10-13(19)11-9-12/h8-11,14H,5-7H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyKCCQOCSOCSFFJE-CQSZACIVSA-N
MW353.39 g/mol
LogP3.24
Rot. Bonds7

About methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (PubChem CID 86633288) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
PubChem CID86633288
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Namemethyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
SMILESCOC(=O)[C@@H](CCCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO5/c1-18(2,3)25-17(23)20-14(16(22)24-4)6-5-7-15(21)12-8-10-13(19)11-9-12/h8-11,14H,5-7H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyKCCQOCSOCSFFJE-CQSZACIVSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate with MolForge

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Related Compounds

(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-L-phenylalanine methyl ester
CID 9882138
ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
N-Boc-4-iodophenylalanine methylester
CID 10319078
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid
CID 2734493
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid
CID 7020833
(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
CID 25111933
2-(4-fluorophenyl)-2-oxoethyl N-acetylphenylalaninate
CID 2913195
methyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]propanoate
CID 118934224
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
CID 357725
l-Phenylalanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531401

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The IUPAC name of methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (CID 86633288) is methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.
What is the SMILES notation for methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The canonical SMILES for methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is COC(=O)[C@@H](CCCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The InChIKey is KCCQOCSOCSFFJE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-18(2,3)25-17(23)20-14(16(22)24-4)6-5-7-15(21)12-8-10-13(19)11-9-12/h8-11,14H,5-7H2,1-4H3,(H,20,23)/t14-/m1/s1.
What are the key properties of methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate has a molecular weight of 353.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is sourced from PubChem (CID 86633288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).