[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium

C8H16N2O3P+ — CID 72538863

IUPAC[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium
SMILESCNC(=O)C(CC[P+](C)=O)NC(C)=O
InChIInChI=1S/C8H15N2O3P/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H-,9,10,11,12)/p+1
InChIKeyXTYBURRRDOVKPN-UHFFFAOYSA-O
MW219.20 g/mol
LogP0.08
Rot. Bonds5

About [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium

[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium (PubChem CID 72538863) has the molecular formula C8H16N2O3P+ and a molecular weight of 219.20 g/mol. Its IUPAC name is [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium.

Molecular Properties

Compound Name[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium
PubChem CID72538863
Molecular FormulaC8H16N2O3P+
Molecular Weight219.20 g/mol
Exact Mass219.09
IUPAC Name[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium
SMILESCNC(=O)C(CC[P+](C)=O)NC(C)=O
InChIInChI=1S/C8H15N2O3P/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H-,9,10,11,12)/p+1
InChIKeyXTYBURRRDOVKPN-UHFFFAOYSA-O
XLogP0.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-L-alanine
CID 90657547
N-Acetylphosphinothricin tripeptide
CID 90657809
[(1S)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 13890472
[(1S)-1-[[(2S)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 44352257
[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 73345493
2-[2-[(2-Amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
CID 162820848
(1R)-1-(L-alanyl-L-alanylamino)-ethylphosphonic acid
CID 54524014
Propanamide, 2-(acetylamino)-N-butyl-
CID 10845249
2-Acetamido-4-[ethoxy(methyl)phosphoryl]butanamide
CID 19961461
(3-Acetamido-4-amino-4-oxobutyl)-methyl-oxophosphanium
CID 19961471
1-[2-(2-Aminopentanoylamino)propanoylamino]ethylphosphonic acid
CID 20291655
[3-Amino-4-(methylamino)-4-oxobutyl]-methylphosphinic acid
CID 20391355

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium?
The IUPAC name of [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium (CID 72538863) is [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium.
What is the SMILES notation for [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium?
The canonical SMILES for [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium is CNC(=O)C(CC[P+](C)=O)NC(C)=O.
What is the InChIKey of [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium?
The InChIKey is XTYBURRRDOVKPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N2O3P/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H-,9,10,11,12)/p+1.
What are the key properties of [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium?
[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium has a molecular weight of 219.20 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium is sourced from PubChem (CID 72538863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).