3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid

C12H22NO10P — CID 165296817

IUPAC3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid
SMILESCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CC)C(=O)O
InChIInChI=1S/C12H22NO10P/c1-3-10(15)13-9(12(17)18)7-23-24(19,20)22-6-8(14)5-21-11(16)4-2/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,17,18)(H,19,20)
InChIKeySSXHIWBFXCEYJG-UHFFFAOYSA-N
MW371.28 g/mol
LogP-0.59
Rot. Bonds12

About 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid

3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid (PubChem CID 165296817) has the molecular formula C12H22NO10P and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid
PubChem CID165296817
Molecular FormulaC12H22NO10P
Molecular Weight371.28 g/mol
Exact Mass371.10
IUPAC Name3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid
SMILESCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CC)C(=O)O
InChIInChI=1S/C12H22NO10P/c1-3-10(15)13-9(12(17)18)7-23-24(19,20)22-6-8(14)5-21-11(16)4-2/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,17,18)(H,19,20)
InChIKeySSXHIWBFXCEYJG-UHFFFAOYSA-N
XLogP-0.59
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxy-2-(propanoylamino)propanoic acid
CID 165238530
3-[hydroxy-(2-hydroxy-3-undecanoyloxypropoxy)phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
CID 165273509
2-(hexacosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165181652
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165214481
3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(pentacosanoylamino)propanoic acid
CID 165235081
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
3-[(3-heptanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(icosanoylamino)propanoic acid
CID 165320691
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
CID 165194768
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
CID 165288810
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(hexacosanoylamino)propanoic acid
CID 165277211
2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165233619

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid?
The IUPAC name of 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid (CID 165296817) is 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid.
What is the SMILES notation for 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid?
The canonical SMILES for 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid is CCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CC)C(=O)O.
What is the InChIKey of 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid?
The InChIKey is SSXHIWBFXCEYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO10P/c1-3-10(15)13-9(12(17)18)7-23-24(19,20)22-6-8(14)5-21-11(16)4-2/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,17,18)(H,19,20).
What are the key properties of 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid?
3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid has a molecular weight of 371.28 g/mol, XLogP of -0.59, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(2-hydroxy-3-propanoyloxypropoxy)phosphoryl]oxy-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 165296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).