[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid

C12H17N2O6P — CID 118716377

IUPAC[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
SMILESCN(O)C(=O)CCC(NC(=O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H17N2O6P/c1-14(17)11(15)8-7-10(21(18,19)20)13-12(16)9-5-3-2-4-6-9/h2-6,10,17H,7-8H2,1H3,(H,13,16)(H2,18,19,20)
InChIKeyDIHZMVOBBRRTTG-UHFFFAOYSA-N
MW316.25 g/mol
LogP0.55
Rot. Bonds6

About [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid

[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid (PubChem CID 118716377) has the molecular formula C12H17N2O6P and a molecular weight of 316.25 g/mol. Its IUPAC name is [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
PubChem CID118716377
Molecular FormulaC12H17N2O6P
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Name[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
SMILESCN(O)C(=O)CCC(NC(=O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H17N2O6P/c1-14(17)11(15)8-7-10(21(18,19)20)13-12(16)9-5-3-2-4-6-9/h2-6,10,17H,7-8H2,1H3,(H,13,16)(H2,18,19,20)
InChIKeyDIHZMVOBBRRTTG-UHFFFAOYSA-N
XLogP0.55
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid?
The IUPAC name of [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid (CID 118716377) is [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid.
What is the SMILES notation for [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid?
The canonical SMILES for [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid is CN(O)C(=O)CCC(NC(=O)c1ccccc1)P(=O)(O)O.
What is the InChIKey of [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid?
The InChIKey is DIHZMVOBBRRTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O6P/c1-14(17)11(15)8-7-10(21(18,19)20)13-12(16)9-5-3-2-4-6-9/h2-6,10,17H,7-8H2,1H3,(H,13,16)(H2,18,19,20).
What are the key properties of [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid?
[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid has a molecular weight of 316.25 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 118716377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).