4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid

C10H19NO8P2 — CID 87495511

IUPAC4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid
SMILESC=CC(N(CCCC(=O)O)C(C=C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H19NO8P2/c1-3-8(20(14,15)16)11(7-5-6-10(12)13)9(4-2)21(17,18)19/h3-4,8-9H,1-2,5-7H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyVBTPIJLCUSXPJY-UHFFFAOYSA-N
MW343.21 g/mol
LogP0.53
Rot. Bonds10

About 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid

4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid (PubChem CID 87495511) has the molecular formula C10H19NO8P2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid
PubChem CID87495511
Molecular FormulaC10H19NO8P2
Molecular Weight343.21 g/mol
Exact Mass343.06
IUPAC Name4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid
SMILESC=CC(N(CCCC(=O)O)C(C=C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H19NO8P2/c1-3-8(20(14,15)16)11(7-5-6-10(12)13)9(4-2)21(17,18)19/h3-4,8-9H,1-2,5-7H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyVBTPIJLCUSXPJY-UHFFFAOYSA-N
XLogP0.53
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 50.53
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid?
The IUPAC name of 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid (CID 87495511) is 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid is C=CC(N(CCCC(=O)O)C(C=C)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid?
The InChIKey is VBTPIJLCUSXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO8P2/c1-3-8(20(14,15)16)11(7-5-6-10(12)13)9(4-2)21(17,18)19/h3-4,8-9H,1-2,5-7H2,(H,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid?
4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid has a molecular weight of 343.21 g/mol, XLogP of 0.53, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1-phosphonoprop-2-enyl)amino]butanoic acid is sourced from PubChem (CID 87495511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).