2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C32H55NO4 — CID 168741355

IUPAC2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H55NO4/c1-6-8-10-12-14-17-23-28(24-18-15-13-11-9-7-2)26-36-30(34)29(25-27-21-19-16-20-22-27)33-31(35)37-32(3,4)5/h16,19-22,28-29H,6-15,17-18,23-26H2,1-5H3,(H,33,35)/t29-/m0/s1
InChIKeyMEPWJKQLVVGIHL-LJAQVGFWSA-N
MW517.80 g/mol
LogP8.78
Rot. Bonds20

About 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 168741355) has the molecular formula C32H55NO4 and a molecular weight of 517.80 g/mol. Its IUPAC name is 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID168741355
Molecular FormulaC32H55NO4
Molecular Weight517.80 g/mol
Exact Mass517.41
IUPAC Name2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H55NO4/c1-6-8-10-12-14-17-23-28(24-18-15-13-11-9-7-2)26-36-30(34)29(25-27-21-19-16-20-22-27)33-31(35)37-32(3,4)5/h16,19-22,28-29H,6-15,17-18,23-26H2,1-5H3,(H,33,35)/t29-/m0/s1
InChIKeyMEPWJKQLVVGIHL-LJAQVGFWSA-N
XLogP8.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 58.78
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)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 174197521
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
CID 44582163

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 168741355) is 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CCCCCCCCC(CCCCCCCC)COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is MEPWJKQLVVGIHL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H55NO4/c1-6-8-10-12-14-17-23-28(24-18-15-13-11-9-7-2)26-36-30(34)29(25-27-21-19-16-20-22-27)33-31(35)37-32(3,4)5/h16,19-22,28-29H,6-15,17-18,23-26H2,1-5H3,(H,33,35)/t29-/m0/s1.
What are the key properties of 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 517.80 g/mol, XLogP of 8.78, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 168741355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).