[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate

C40H69NO9S — CID 54160994

IUPAC[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H69NO9S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(42)48-30-34(31-49-51(45,46)35-26-24-33(4)25-27-35)28-29-47-38(43)37(32(2)3)41-39(44)50-40(5,6)7/h24-27,32,34,37H,8-23,28-31H2,1-7H3,(H,41,44)/t34?,37-/m0/s1
InChIKeyOOJUVECXWHIRPQ-PQRLSZSZSA-N
MW740.06 g/mol
LogP9.60
Rot. Bonds28

About [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate

[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate (PubChem CID 54160994) has the molecular formula C40H69NO9S and a molecular weight of 740.06 g/mol. Its IUPAC name is [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate.

Molecular Properties

Compound Name[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
PubChem CID54160994
Molecular FormulaC40H69NO9S
Molecular Weight740.06 g/mol
Exact Mass739.47
IUPAC Name[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H69NO9S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(42)48-30-34(31-49-51(45,46)35-26-24-33(4)25-27-35)28-29-47-38(43)37(32(2)3)41-39(44)50-40(5,6)7/h24-27,32,34,37H,8-23,28-31H2,1-7H3,(H,41,44)/t34?,37-/m0/s1
InChIKeyOOJUVECXWHIRPQ-PQRLSZSZSA-N
XLogP9.60
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.06
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(tosyloxy)propanoate
CID 7009424
2-Tert-butoxycarbonylamino-3-(toluene-4-sulfonyloxy)-propionic acid methyl ester
CID 2818162
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(chlorosulfonyl)phenyl]propanoic acid
CID 167735219
Ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 134838014
N-[(1,1-Dimethylethoxy)carbonyl]-O-[(4-methylphenyl)sulfonyl]-L-homoserine methyl ester
CID 29974664
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 19604198
Ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 44608781
Boc-Phe(Tf)-OEt
CID 54198770
N-Boc-4-(Trifluoromethanesulfonyl)-L-phenylalanine Methyl Ester
CID 54475166
Ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 87241519
tert-butyl (2S,4R)-4-cyano-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 168349809
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(fluorosulfonyl)phenyl]propanoic acid
CID 167732564

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
The IUPAC name of [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate (CID 54160994) is [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate.
What is the SMILES notation for [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
The canonical SMILES for [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
The InChIKey is OOJUVECXWHIRPQ-PQRLSZSZSA-N. The full InChI is InChI=1S/C40H69NO9S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(42)48-30-34(31-49-51(45,46)35-26-24-33(4)25-27-35)28-29-47-38(43)37(32(2)3)41-39(44)50-40(5,6)7/h24-27,32,34,37H,8-23,28-31H2,1-7H3,(H,41,44)/t34?,37-/m0/s1.
What are the key properties of [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate has a molecular weight of 740.06 g/mol, XLogP of 9.60, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate is sourced from PubChem (CID 54160994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).