3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid

C7H14NO5P — CID 89169077

IUPAC3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid
SMILESNC(C=O)CCP(=O)(O)CCC(=O)O
InChIInChI=1S/C7H14NO5P/c8-6(5-9)1-3-14(12,13)4-2-7(10)11/h5-6H,1-4,8H2,(H,10,11)(H,12,13)
InChIKeyQMZUSTFPDMTAEW-UHFFFAOYSA-N
MW223.16 g/mol
LogP-0.35
Rot. Bonds7

About 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid

3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid (PubChem CID 89169077) has the molecular formula C7H14NO5P and a molecular weight of 223.16 g/mol. Its IUPAC name is 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid
PubChem CID89169077
Molecular FormulaC7H14NO5P
Molecular Weight223.16 g/mol
Exact Mass223.06
IUPAC Name3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid
SMILESNC(C=O)CCP(=O)(O)CCC(=O)O
InChIInChI=1S/C7H14NO5P/c8-6(5-9)1-3-14(12,13)4-2-7(10)11/h5-6H,1-4,8H2,(H,10,11)(H,12,13)
InChIKeyQMZUSTFPDMTAEW-UHFFFAOYSA-N
XLogP-0.35
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(4S)-4-amino-5-oxopentanoic acid;methane
CID 162048399
(3-hydroxy-4-oxobutyl)phosphonic acid
CID 3016813
3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 19011064
(4S)-4-amino-5-oxopentanoate
CID 16722117
2-amino-2-[2-[2-carboxyethyl(hydroxy)phosphoryl]ethyl]-3-methylbutanoic acid
CID 3739649
3-[dodecyl(hydroxy)phosphoryl]propanoic acid
CID 19011094
3-phosphonopropanoic acid;zirconium
CID 88720720
2-amino-4-bromobutanal
CID 91331444
sodium;(3S)-3-amino-4-oxobutanoic acid;hydride
CID 175446278
tris(3-phosphonatopropanoic acid);bis(titanium(3+))
CID 155387935
4-amino-5,7-dioxoheptanoic acid
CID 174506159

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid (CID 89169077) is 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid is NC(C=O)CCP(=O)(O)CCC(=O)O.
What is the InChIKey of 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid?
The InChIKey is QMZUSTFPDMTAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO5P/c8-6(5-9)1-3-14(12,13)4-2-7(10)11/h5-6H,1-4,8H2,(H,10,11)(H,12,13).
What are the key properties of 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid?
3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid has a molecular weight of 223.16 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 89169077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).