[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate

C22H42N3O8P — CID 118554728

IUPAC[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate
SMILESCCCCOP(=O)(OCCCC)OC[C@H](OC(=O)CCCC)[C@H](CN=[N+]=[N-])OC(=O)CCCC
InChIInChI=1S/C22H42N3O8P/c1-5-9-13-21(26)32-19(17-24-25-23)20(33-22(27)14-10-6-2)18-31-34(28,29-15-11-7-3)30-16-12-8-4/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1
InChIKeyRHFHJIFFALCCNF-PMACEKPBSA-N
MW507.57 g/mol
LogP6.26
Rot. Bonds22

About [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate

[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate (PubChem CID 118554728) has the molecular formula C22H42N3O8P and a molecular weight of 507.57 g/mol. Its IUPAC name is [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate.

Molecular Properties

Compound Name[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate
PubChem CID118554728
Molecular FormulaC22H42N3O8P
Molecular Weight507.57 g/mol
Exact Mass507.27
IUPAC Name[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate
SMILESCCCCOP(=O)(OCCCC)OC[C@H](OC(=O)CCCC)[C@H](CN=[N+]=[N-])OC(=O)CCCC
InChIInChI=1S/C22H42N3O8P/c1-5-9-13-21(26)32-19(17-24-25-23)20(33-22(27)14-10-6-2)18-31-34(28,29-15-11-7-3)30-16-12-8-4/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1
InChIKeyRHFHJIFFALCCNF-PMACEKPBSA-N
XLogP6.26
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
1-(2-butoxypropoxy)propan-2-yl pentanoate
CID 174499088
[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 123805827
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate
CID 20747045
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate
CID 20686036
2-azidoethyl octadecanoate
CID 141274315
dibutyl decyl phosphate
CID 19784867
benzene;tributyl phosphate
CID 69440959
butyl dihexyl phosphate
CID 22497695

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate?
The IUPAC name of [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate (CID 118554728) is [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate.
What is the SMILES notation for [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate?
The canonical SMILES for [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate is CCCCOP(=O)(OCCCC)OC[C@H](OC(=O)CCCC)[C@H](CN=[N+]=[N-])OC(=O)CCCC.
What is the InChIKey of [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate?
The InChIKey is RHFHJIFFALCCNF-PMACEKPBSA-N. The full InChI is InChI=1S/C22H42N3O8P/c1-5-9-13-21(26)32-19(17-24-25-23)20(33-22(27)14-10-6-2)18-31-34(28,29-15-11-7-3)30-16-12-8-4/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate?
[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate has a molecular weight of 507.57 g/mol, XLogP of 6.26, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate is sourced from PubChem (CID 118554728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).