[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate

C18H33N2O12P — CID 174184622

IUPAC[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)C[C@@H](C)N)OC(=O)C[C@@H](C)N)OC(C)=O
InChIInChI=1S/C18H33N2O12P/c1-11(19)5-17(23)28-8-16(32-18(24)6-12(2)20)10-30-33(25,26)29-9-15(31-14(4)22)7-27-13(3)21/h11-12,15-16H,5-10,19-20H2,1-4H3,(H,25,26)/t11-,12-,15-,16?/m1/s1
InChIKeyRMCUVMGWAJIYCI-YRPHPIRKSA-N
MW500.44 g/mol
LogP-0.46
Rot. Bonds16

About [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate

[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate (PubChem CID 174184622) has the molecular formula C18H33N2O12P and a molecular weight of 500.44 g/mol. Its IUPAC name is [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate.

Molecular Properties

Compound Name[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
PubChem CID174184622
Molecular FormulaC18H33N2O12P
Molecular Weight500.44 g/mol
Exact Mass500.18
IUPAC Name[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)C[C@@H](C)N)OC(=O)C[C@@H](C)N)OC(C)=O
InChIInChI=1S/C18H33N2O12P/c1-11(19)5-17(23)28-8-16(32-18(24)6-12(2)20)10-30-33(25,26)29-9-15(31-14(4)22)7-27-13(3)21/h11-12,15-16H,5-10,19-20H2,1-4H3,(H,25,26)/t11-,12-,15-,16?/m1/s1
InChIKeyRMCUVMGWAJIYCI-YRPHPIRKSA-N
XLogP-0.46
TPSA213.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184892
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
CID 163201272
(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid
CID 154573919

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate?
The IUPAC name of [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate (CID 174184622) is [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate.
What is the SMILES notation for [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate?
The canonical SMILES for [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate is CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)C[C@@H](C)N)OC(=O)C[C@@H](C)N)OC(C)=O.
What is the InChIKey of [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate?
The InChIKey is RMCUVMGWAJIYCI-YRPHPIRKSA-N. The full InChI is InChI=1S/C18H33N2O12P/c1-11(19)5-17(23)28-8-16(32-18(24)6-12(2)20)10-30-33(25,26)29-9-15(31-14(4)22)7-27-13(3)21/h11-12,15-16H,5-10,19-20H2,1-4H3,(H,25,26)/t11-,12-,15-,16?/m1/s1.
What are the key properties of [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate?
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate has a molecular weight of 500.44 g/mol, XLogP of -0.46, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate is sourced from PubChem (CID 174184622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).