2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H45F2NO4 — CID 168741660

IUPAC2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCC(CCCCCC)COC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H45F2NO4/c1-6-8-10-12-14-21(15-13-11-9-7-2)20-34-26(32)25(31-27(33)35-28(3,4)5)18-22-16-23(29)19-24(30)17-22/h16-17,19,21,25H,6-15,18,20H2,1-5H3,(H,31,33)/t25-/m0/s1
InChIKeyDTUZEBFNNCQFKQ-VWLOTQADSA-N
MW497.67 g/mol
LogP7.50
Rot. Bonds16

About 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 168741660) has the molecular formula C28H45F2NO4 and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID168741660
Molecular FormulaC28H45F2NO4
Molecular Weight497.67 g/mol
Exact Mass497.33
IUPAC Name2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCC(CCCCCC)COC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H45F2NO4/c1-6-8-10-12-14-21(15-13-11-9-7-2)20-34-26(32)25(31-27(33)35-28(3,4)5)18-22-16-23(29)19-24(30)17-22/h16-17,19,21,25H,6-15,18,20H2,1-5H3,(H,31,33)/t25-/m0/s1
InChIKeyDTUZEBFNNCQFKQ-VWLOTQADSA-N
XLogP7.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229

Frequently Asked Questions

What is the IUPAC name of 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 168741660) is 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCCCC(CCCCCC)COC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DTUZEBFNNCQFKQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H45F2NO4/c1-6-8-10-12-14-21(15-13-11-9-7-2)20-34-26(32)25(31-27(33)35-28(3,4)5)18-22-16-23(29)19-24(30)17-22/h16-17,19,21,25H,6-15,18,20H2,1-5H3,(H,31,33)/t25-/m0/s1.
What are the key properties of 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 497.67 g/mol, XLogP of 7.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 168741660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).