methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C17H22FNO5 — CID 67370692

IUPACmethyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOC(=O)[C@H](CC(=O)Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-14(15(21)23-4)10-13(20)9-11-5-7-12(18)8-6-11/h5-8,14H,9-10H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyYRUQRKBTXYYVLP-AWEZNQCLSA-N
MW339.36 g/mol
LogP2.39
Rot. Bonds6

About methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 67370692) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID67370692
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Namemethyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOC(=O)[C@H](CC(=O)Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-14(15(21)23-4)10-13(20)9-11-5-7-12(18)8-6-11/h5-8,14H,9-10H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyYRUQRKBTXYYVLP-AWEZNQCLSA-N
XLogP2.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824737
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 67370692) is methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is COC(=O)[C@H](CC(=O)Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is YRUQRKBTXYYVLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-14(15(21)23-4)10-13(20)9-11-5-7-12(18)8-6-11/h5-8,14H,9-10H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 339.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 67370692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).