[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate

C4H11N2O5P — CID 14102760

IUPAC[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
SMILESCNC(=O)[C@@H](N)COP(=O)(O)O
InChIInChI=1S/C4H11N2O5P/c1-6-4(7)3(5)2-11-12(8,9)10/h3H,2,5H2,1H3,(H,6,7)(H2,8,9,10)/t3-/m0/s1
InChIKeyCNZNQTIHHIJIGV-VKHMYHEASA-N
MW198.11 g/mol
LogP-1.83
Rot. Bonds4

About [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate

[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate (PubChem CID 14102760) has the molecular formula C4H11N2O5P and a molecular weight of 198.11 g/mol. Its IUPAC name is [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
PubChem CID14102760
Molecular FormulaC4H11N2O5P
Molecular Weight198.11 g/mol
Exact Mass198.04
IUPAC Name[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
SMILESCNC(=O)[C@@H](N)COP(=O)(O)O
InChIInChI=1S/C4H11N2O5P/c1-6-4(7)3(5)2-11-12(8,9)10/h3H,2,5H2,1H3,(H,6,7)(H2,8,9,10)/t3-/m0/s1
InChIKeyCNZNQTIHHIJIGV-VKHMYHEASA-N
XLogP-1.83
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
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 [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate (CID 14102760) is [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate is CNC(=O)[C@@H](N)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate?
The InChIKey is CNZNQTIHHIJIGV-VKHMYHEASA-N. The full InChI is InChI=1S/C4H11N2O5P/c1-6-4(7)3(5)2-11-12(8,9)10/h3H,2,5H2,1H3,(H,6,7)(H2,8,9,10)/t3-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate?
[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate has a molecular weight of 198.11 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 14102760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).