(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid

C9H13O8P — CID 130211106

IUPAC(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid
SMILESCC(=O)O[C@@H](CC(=O)O)C(=O)O[C@@H](C)C(=O)OP
InChIInChI=1S/C9H13O8P/c1-4(8(13)17-18)15-9(14)6(3-7(11)12)16-5(2)10/h4,6H,3,18H2,1-2H3,(H,11,12)/t4-,6-/m0/s1
InChIKeyHFKYXASCSPBXMC-NJGYIYPDSA-N
MW280.17 g/mol
LogP-0.34
Rot. Bonds6

About (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid

(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid (PubChem CID 130211106) has the molecular formula C9H13O8P and a molecular weight of 280.17 g/mol. Its IUPAC name is (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid
PubChem CID130211106
Molecular FormulaC9H13O8P
Molecular Weight280.17 g/mol
Exact Mass280.03
IUPAC Name(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid
SMILESCC(=O)O[C@@H](CC(=O)O)C(=O)O[C@@H](C)C(=O)OP
InChIInChI=1S/C9H13O8P/c1-4(8(13)17-18)15-9(14)6(3-7(11)12)16-5(2)10/h4,6H,3,18H2,1-2H3,(H,11,12)/t4-,6-/m0/s1
InChIKeyHFKYXASCSPBXMC-NJGYIYPDSA-N
XLogP-0.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphorosopropan-2-yl]oxybutanoic acid
CID 130222086
2-acetyloxybutanedioic acid;ethane
CID 90962940
(3R)-3-(3-carboxypropanoyloxy)-4-oxo-4-phosphanyloxybutanoic acid
CID 130211072
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169
(3S)-3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 58619493
3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 22054018
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
(2S)-2-acetyloxypropanoic acid
CID 6326324
(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid
CID 54721815
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
(2S)-2-acetyloxypropanoic acid;hydrochloride
CID 87235291
[(2S)-1-bromo-1-oxopropan-2-yl] acetate
CID 18637837

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid?
The IUPAC name of (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid (CID 130211106) is (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid.
What is the SMILES notation for (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid?
The canonical SMILES for (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid is CC(=O)O[C@@H](CC(=O)O)C(=O)O[C@@H](C)C(=O)OP.
What is the InChIKey of (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid?
The InChIKey is HFKYXASCSPBXMC-NJGYIYPDSA-N. The full InChI is InChI=1S/C9H13O8P/c1-4(8(13)17-18)15-9(14)6(3-7(11)12)16-5(2)10/h4,6H,3,18H2,1-2H3,(H,11,12)/t4-,6-/m0/s1.
What are the key properties of (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid?
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid has a molecular weight of 280.17 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid is sourced from PubChem (CID 130211106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).