4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid

C11H22N2O9P2 — CID 20633849

IUPAC4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid
SMILESC=C(C)C(=O)NCCC(C(=O)O)N(CCP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C11H22N2O9P2/c1-8(2)10(14)12-4-3-9(11(15)16)13(7-24(20,21)22)5-6-23(17,18)19/h9H,1,3-7H2,2H3,(H,12,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyZUHBEMOHMMQFAF-UHFFFAOYSA-N
MW388.25 g/mol
LogP-0.86
Rot. Bonds11

About 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid

4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid (PubChem CID 20633849) has the molecular formula C11H22N2O9P2 and a molecular weight of 388.25 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid
PubChem CID20633849
Molecular FormulaC11H22N2O9P2
Molecular Weight388.25 g/mol
Exact Mass388.08
IUPAC Name4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid
SMILESC=C(C)C(=O)NCCC(C(=O)O)N(CCP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C11H22N2O9P2/c1-8(2)10(14)12-4-3-9(11(15)16)13(7-24(20,21)22)5-6-23(17,18)19/h9H,1,3-7H2,2H3,(H,12,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyZUHBEMOHMMQFAF-UHFFFAOYSA-N
XLogP-0.86
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid?
The IUPAC name of 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid (CID 20633849) is 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid?
The canonical SMILES for 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid is C=C(C)C(=O)NCCC(C(=O)O)N(CCP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid?
The InChIKey is ZUHBEMOHMMQFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O9P2/c1-8(2)10(14)12-4-3-9(11(15)16)13(7-24(20,21)22)5-6-23(17,18)19/h9H,1,3-7H2,2H3,(H,12,14)(H,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid?
4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid has a molecular weight of 388.25 g/mol, XLogP of -0.86, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoylamino)-2-[2-phosphonoethyl(phosphonomethyl)amino]butanoic acid is sourced from PubChem (CID 20633849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).