[(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium

C9H18N2O4P+ — CID 139679551

IUPAC[(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium
SMILESCCOC[P+](=O)CC[C@H](NC(C)=O)C(N)=O
InChIInChI=1S/C9H17N2O4P/c1-3-15-6-16(14)5-4-8(9(10)13)11-7(2)12/h8H,3-6H2,1-2H3,(H2-,10,11,12,13)/p+1/t8-/m0/s1
InChIKeyHJKORRYYBYDADR-QMMMGPOBSA-O
MW249.23 g/mol
LogP0.19
Rot. Bonds8

About [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium

[(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium (PubChem CID 139679551) has the molecular formula C9H18N2O4P+ and a molecular weight of 249.23 g/mol. Its IUPAC name is [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium.

Molecular Properties

Compound Name[(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium
PubChem CID139679551
Molecular FormulaC9H18N2O4P+
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name[(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium
SMILESCCOC[P+](=O)CC[C@H](NC(C)=O)C(N)=O
InChIInChI=1S/C9H17N2O4P/c1-3-15-6-16(14)5-4-8(9(10)13)11-7(2)12/h8H,3-6H2,1-2H3,(H2-,10,11,12,13)/p+1/t8-/m0/s1
InChIKeyHJKORRYYBYDADR-QMMMGPOBSA-O
XLogP0.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium?
The IUPAC name of [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium (CID 139679551) is [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium.
What is the SMILES notation for [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium?
The canonical SMILES for [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium is CCOC[P+](=O)CC[C@H](NC(C)=O)C(N)=O.
What is the InChIKey of [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium?
The InChIKey is HJKORRYYBYDADR-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H17N2O4P/c1-3-15-6-16(14)5-4-8(9(10)13)11-7(2)12/h8H,3-6H2,1-2H3,(H2-,10,11,12,13)/p+1/t8-/m0/s1.
What are the key properties of [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium?
[(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium has a molecular weight of 249.23 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetamido-4-amino-4-oxobutyl]-(ethoxymethyl)-oxophosphanium is sourced from PubChem (CID 139679551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).