4-(1-phosphonoprop-2-enylamino)butanoic acid

C7H14NO5P — CID 87476443

IUPAC4-(1-phosphonoprop-2-enylamino)butanoic acid
SMILESC=CC(NCCCC(=O)O)P(=O)(O)O
InChIInChI=1S/C7H14NO5P/c1-2-6(14(11,12)13)8-5-3-4-7(9)10/h2,6,8H,1,3-5H2,(H,9,10)(H2,11,12,13)
InChIKeyPYVLOEGUOORINF-UHFFFAOYSA-N
MW223.16 g/mol
LogP0.13
Rot. Bonds7

About 4-(1-phosphonoprop-2-enylamino)butanoic acid

4-(1-phosphonoprop-2-enylamino)butanoic acid (PubChem CID 87476443) has the molecular formula C7H14NO5P and a molecular weight of 223.16 g/mol. Its IUPAC name is 4-(1-phosphonoprop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-phosphonoprop-2-enylamino)butanoic acid
PubChem CID87476443
Molecular FormulaC7H14NO5P
Molecular Weight223.16 g/mol
Exact Mass223.06
IUPAC Name4-(1-phosphonoprop-2-enylamino)butanoic acid
SMILESC=CC(NCCCC(=O)O)P(=O)(O)O
InChIInChI=1S/C7H14NO5P/c1-2-6(14(11,12)13)8-5-3-4-7(9)10/h2,6,8H,1,3-5H2,(H,9,10)(H2,11,12,13)
InChIKeyPYVLOEGUOORINF-UHFFFAOYSA-N
XLogP0.13
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

4-(Prop-2-enylamino)butanoic acid
CID 24689720
3-(1-Phosphonoprop-2-enylamino)propanoic acid
CID 87478655
3-Carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
CID 118177798
2-Phosphono-4-(prop-2-enoylamino)butanoic acid
CID 140214220

Frequently Asked Questions

What is the IUPAC name of 4-(1-phosphonoprop-2-enylamino)butanoic acid?
The IUPAC name of 4-(1-phosphonoprop-2-enylamino)butanoic acid (CID 87476443) is 4-(1-phosphonoprop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(1-phosphonoprop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(1-phosphonoprop-2-enylamino)butanoic acid is C=CC(NCCCC(=O)O)P(=O)(O)O.
What is the InChIKey of 4-(1-phosphonoprop-2-enylamino)butanoic acid?
The InChIKey is PYVLOEGUOORINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO5P/c1-2-6(14(11,12)13)8-5-3-4-7(9)10/h2,6,8H,1,3-5H2,(H,9,10)(H2,11,12,13).
What are the key properties of 4-(1-phosphonoprop-2-enylamino)butanoic acid?
4-(1-phosphonoprop-2-enylamino)butanoic acid has a molecular weight of 223.16 g/mol, XLogP of 0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phosphonoprop-2-enylamino)butanoic acid is sourced from PubChem (CID 87476443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).