2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid

C9H17N2O6P — CID 14891773

IUPAC2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILESCC(=O)NC(CCP(C)(=O)O)(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17N2O6P/c1-6(12)10-9(8(14)15,11-7(2)13)4-5-18(3,16)17/h4-5H2,1-3H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)
InChIKeyYAYNCZCTACCBKC-UHFFFAOYSA-N
MW280.22 g/mol
LogP-0.67
Rot. Bonds6

About 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid

2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid (PubChem CID 14891773) has the molecular formula C9H17N2O6P and a molecular weight of 280.22 g/mol. Its IUPAC name is 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
PubChem CID14891773
Molecular FormulaC9H17N2O6P
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILESCC(=O)NC(CCP(C)(=O)O)(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17N2O6P/c1-6(12)10-9(8(14)15,11-7(2)13)4-5-18(3,16)17/h4-5H2,1-3H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)
InChIKeyYAYNCZCTACCBKC-UHFFFAOYSA-N
XLogP-0.67
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The IUPAC name of 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid (CID 14891773) is 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid.
What is the SMILES notation for 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The canonical SMILES for 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid is CC(=O)NC(CCP(C)(=O)O)(NC(C)=O)C(=O)O.
What is the InChIKey of 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The InChIKey is YAYNCZCTACCBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O6P/c1-6(12)10-9(8(14)15,11-7(2)13)4-5-18(3,16)17/h4-5H2,1-3H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17).
What are the key properties of 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid?
2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid has a molecular weight of 280.22 g/mol, XLogP of -0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid is sourced from PubChem (CID 14891773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).