[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate

C45H80N2O4 — CID 101206755

IUPAC[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)OC[C@@H](C)CC)cc(NC(=O)CCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C45H80N2O4/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)46-41-35-40(45(50)51-37-38(4)8-3)36-42(39(41)5)47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h35-36,38H,6-34,37H2,1-5H3,(H,46,48)(H,47,49)/t38-/m0/s1
InChIKeyFDWLRPMPIJJWNC-LHEWISCISA-N
MW713.15 g/mol
LogP14.04
Rot. Bonds34

About [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate

[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate (PubChem CID 101206755) has the molecular formula C45H80N2O4 and a molecular weight of 713.15 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate
PubChem CID101206755
Molecular FormulaC45H80N2O4
Molecular Weight713.15 g/mol
Exact Mass712.61
IUPAC Name[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)OC[C@@H](C)CC)cc(NC(=O)CCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C45H80N2O4/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)46-41-35-40(45(50)51-37-38(4)8-3)36-42(39(41)5)47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h35-36,38H,6-34,37H2,1-5H3,(H,46,48)(H,47,49)/t38-/m0/s1
InChIKeyFDWLRPMPIJJWNC-LHEWISCISA-N
XLogP14.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.15
LogP ≤ 514.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate
CID 101140780
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate
CID 91299758
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
The IUPAC name of [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate (CID 101206755) is [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate is CCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)OC[C@@H](C)CC)cc(NC(=O)CCCCCCCCCCCCCCC)c1C.
What is the InChIKey of [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
The InChIKey is FDWLRPMPIJJWNC-LHEWISCISA-N. The full InChI is InChI=1S/C45H80N2O4/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)46-41-35-40(45(50)51-37-38(4)8-3)36-42(39(41)5)47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h35-36,38H,6-34,37H2,1-5H3,(H,46,48)(H,47,49)/t38-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate has a molecular weight of 713.15 g/mol, XLogP of 14.04, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate is sourced from PubChem (CID 101206755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).