4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid

C12H22NO7P — CID 58841977

IUPAC4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid
SMILESC=CCOP(=O)(OCCC)OCCNC(=O)CCC(=O)O
InChIInChI=1S/C12H22NO7P/c1-3-8-18-21(17,19-9-4-2)20-10-7-13-11(14)5-6-12(15)16/h3H,1,4-10H2,2H3,(H,13,14)(H,15,16)
InChIKeyHQSXIGKILYCNKO-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.72
Rot. Bonds13

About 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid

4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid (PubChem CID 58841977) has the molecular formula C12H22NO7P and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid
PubChem CID58841977
Molecular FormulaC12H22NO7P
Molecular Weight323.28 g/mol
Exact Mass323.11
IUPAC Name4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid
SMILESC=CCOP(=O)(OCCC)OCCNC(=O)CCC(=O)O
InChIInChI=1S/C12H22NO7P/c1-3-8-18-21(17,19-9-4-2)20-10-7-13-11(14)5-6-12(15)16/h3H,1,4-10H2,2H3,(H,13,14)(H,15,16)
InChIKeyHQSXIGKILYCNKO-UHFFFAOYSA-N
XLogP1.72
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
[(2R,3S)-3-acetamido-4-[2-[2-[[(2S,3R)-2-acetamido-3-acetyloxybutoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[prop-2-enoxy(propoxy)phosphoryl]oxybutan-2-yl] acetate
CID 91288199
[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate
CID 90772963
disodium;2-(hexadecanoylamino)ethyl phosphate
CID 171618393
3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
CID 91008042
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574
2-(undec-10-enoylamino)ethyl dihydrogen phosphate
CID 10380486
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
CID 106394786
prop-2-enyl N-[2-(3-methoxypropanoylamino)ethyl]carbamate
CID 108574174
[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-tetradecanoyloxypropoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate;[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 161232625

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid (CID 58841977) is 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid is C=CCOP(=O)(OCCC)OCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid?
The InChIKey is HQSXIGKILYCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO7P/c1-3-8-18-21(17,19-9-4-2)20-10-7-13-11(14)5-6-12(15)16/h3H,1,4-10H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid?
4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid has a molecular weight of 323.28 g/mol, XLogP of 1.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid is sourced from PubChem (CID 58841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).