[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate

C40H69NO6 — CID 70839932

IUPAC[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C40H69NO6/c1-3-5-6-7-8-9-10-11-12-14-18-21-27-32-39(43)47-37(4-2)35-45-38(42)31-26-20-17-15-13-16-19-22-28-33-41-40(44)46-34-36-29-24-23-25-30-36/h23-25,29-30,37H,3-22,26-28,31-35H2,1-2H3,(H,41,44)/t37-/m0/s1
InChIKeyWFZZJEQYZAVLRF-QNGWXLTQSA-N
MW659.99 g/mol
LogP11.16
Rot. Bonds32

About [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate

[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate (PubChem CID 70839932) has the molecular formula C40H69NO6 and a molecular weight of 659.99 g/mol. Its IUPAC name is [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
PubChem CID70839932
Molecular FormulaC40H69NO6
Molecular Weight659.99 g/mol
Exact Mass659.51
IUPAC Name[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C40H69NO6/c1-3-5-6-7-8-9-10-11-12-14-18-21-27-32-39(43)47-37(4-2)35-45-38(42)31-26-20-17-15-13-16-19-22-28-33-41-40(44)46-34-36-29-24-23-25-30-36/h23-25,29-30,37H,3-22,26-28,31-35H2,1-2H3,(H,41,44)/t37-/m0/s1
InChIKeyWFZZJEQYZAVLRF-QNGWXLTQSA-N
XLogP11.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.99
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073
[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 23420848
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91130264
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate (CID 70839932) is [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CC)COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate?
The InChIKey is WFZZJEQYZAVLRF-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H69NO6/c1-3-5-6-7-8-9-10-11-12-14-18-21-27-32-39(43)47-37(4-2)35-45-38(42)31-26-20-17-15-13-16-19-22-28-33-41-40(44)46-34-36-29-24-23-25-30-36/h23-25,29-30,37H,3-22,26-28,31-35H2,1-2H3,(H,41,44)/t37-/m0/s1.
What are the key properties of [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate?
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate has a molecular weight of 659.99 g/mol, XLogP of 11.16, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate is sourced from PubChem (CID 70839932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).