3-(1-phosphonoprop-2-enylamino)propanoic acid

C6H12NO5P — CID 87478655

IUPAC3-(1-phosphonoprop-2-enylamino)propanoic acid
SMILESC=CC(NCCC(=O)O)P(=O)(O)O
InChIInChI=1S/C6H12NO5P/c1-2-5(13(10,11)12)7-4-3-6(8)9/h2,5,7H,1,3-4H2,(H,8,9)(H2,10,11,12)
InChIKeyPRGRWMWVNMPGBY-UHFFFAOYSA-N
MW209.14 g/mol
LogP-0.26
Rot. Bonds6

About 3-(1-phosphonoprop-2-enylamino)propanoic acid

3-(1-phosphonoprop-2-enylamino)propanoic acid (PubChem CID 87478655) has the molecular formula C6H12NO5P and a molecular weight of 209.14 g/mol. Its IUPAC name is 3-(1-phosphonoprop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-phosphonoprop-2-enylamino)propanoic acid
PubChem CID87478655
Molecular FormulaC6H12NO5P
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name3-(1-phosphonoprop-2-enylamino)propanoic acid
SMILESC=CC(NCCC(=O)O)P(=O)(O)O
InChIInChI=1S/C6H12NO5P/c1-2-5(13(10,11)12)7-4-3-6(8)9/h2,5,7H,1,3-4H2,(H,8,9)(H2,10,11,12)
InChIKeyPRGRWMWVNMPGBY-UHFFFAOYSA-N
XLogP-0.26
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phosphonoprop-2-enylamino)propanoic acid?
The IUPAC name of 3-(1-phosphonoprop-2-enylamino)propanoic acid (CID 87478655) is 3-(1-phosphonoprop-2-enylamino)propanoic acid.
What is the SMILES notation for 3-(1-phosphonoprop-2-enylamino)propanoic acid?
The canonical SMILES for 3-(1-phosphonoprop-2-enylamino)propanoic acid is C=CC(NCCC(=O)O)P(=O)(O)O.
What is the InChIKey of 3-(1-phosphonoprop-2-enylamino)propanoic acid?
The InChIKey is PRGRWMWVNMPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO5P/c1-2-5(13(10,11)12)7-4-3-6(8)9/h2,5,7H,1,3-4H2,(H,8,9)(H2,10,11,12).
What are the key properties of 3-(1-phosphonoprop-2-enylamino)propanoic acid?
3-(1-phosphonoprop-2-enylamino)propanoic acid has a molecular weight of 209.14 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phosphonoprop-2-enylamino)propanoic acid is sourced from PubChem (CID 87478655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).