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

C30H49F2NO4 — CID 168741405

IUPAChexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H49F2NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-28(34)27(33-29(35)37-30(2,3)4)22-24-20-25(31)23-26(32)21-24/h20-21,23,27H,5-19,22H2,1-4H3,(H,33,35)/t27-/m0/s1
InChIKeyXDQCTGKDVKLHQX-MHZLTWQESA-N
MW525.72 g/mol
LogP8.43
Rot. Bonds19

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

hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 168741405) has the molecular formula C30H49F2NO4 and a molecular weight of 525.72 g/mol. Its IUPAC name is hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namehexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID168741405
Molecular FormulaC30H49F2NO4
Molecular Weight525.72 g/mol
Exact Mass525.36
IUPAC Namehexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H49F2NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-28(34)27(33-29(35)37-30(2,3)4)22-24-20-25(31)23-26(32)21-24/h20-21,23,27H,5-19,22H2,1-4H3,(H,33,35)/t27-/m0/s1
InChIKeyXDQCTGKDVKLHQX-MHZLTWQESA-N
XLogP8.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 58.43
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

2-hexyloctyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741660
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
CID 156866425
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720

Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 168741405) is hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XDQCTGKDVKLHQX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H49F2NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-28(34)27(33-29(35)37-30(2,3)4)22-24-20-25(31)23-26(32)21-24/h20-21,23,27H,5-19,22H2,1-4H3,(H,33,35)/t27-/m0/s1.
What are the key properties of hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 525.72 g/mol, XLogP of 8.43, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 168741405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).