2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate

C8H18NO6P — CID 174397830

IUPAC2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
SMILESC=CCOP(=O)(O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C5H11NO2.C3H7O4P/c1-4(5(7)8)6(2)3;1-2-3-7-8(4,5)6/h4H,1-3H3,(H,7,8);2H,1,3H2,(H2,4,5,6)
InChIKeyWOPOEZPYGBJEHS-UHFFFAOYSA-N
MW255.21 g/mol
LogP0.30
Rot. Bonds5

About 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate

2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate (PubChem CID 174397830) has the molecular formula C8H18NO6P and a molecular weight of 255.21 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
PubChem CID174397830
Molecular FormulaC8H18NO6P
Molecular Weight255.21 g/mol
Exact Mass255.09
IUPAC Name2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
SMILESC=CCOP(=O)(O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C5H11NO2.C3H7O4P/c1-4(5(7)8)6(2)3;1-2-3-7-8(4,5)6/h4H,1-3H3,(H,7,8);2H,1,3H2,(H2,4,5,6)
InChIKeyWOPOEZPYGBJEHS-UHFFFAOYSA-N
XLogP0.30
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate?
The IUPAC name of 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate (CID 174397830) is 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate?
The canonical SMILES for 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate is C=CCOP(=O)(O)O.CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate?
The InChIKey is WOPOEZPYGBJEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C3H7O4P/c1-4(5(7)8)6(2)3;1-2-3-7-8(4,5)6/h4H,1-3H3,(H,7,8);2H,1,3H2,(H2,4,5,6).
What are the key properties of 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate?
2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate has a molecular weight of 255.21 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate is sourced from PubChem (CID 174397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).