[(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid

C5H14N2O7P2S — CID 75242228

IUPAC[(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(CS)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H14N2O7P2S/c6-5(8)4(1-17)7(2-15(9,10)11)3-16(12,13)14/h4,17H,1-3H2,(H2,6,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyKUETVGINQUARDT-UHFFFAOYSA-N
MW308.19 g/mol
LogP-1.66
Rot. Bonds7

About [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid

[(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 75242228) has the molecular formula C5H14N2O7P2S and a molecular weight of 308.19 g/mol. Its IUPAC name is [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID75242228
Molecular FormulaC5H14N2O7P2S
Molecular Weight308.19 g/mol
Exact Mass308.00
IUPAC Name[(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(CS)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H14N2O7P2S/c6-5(8)4(1-17)7(2-15(9,10)11)3-16(12,13)14/h4,17H,1-3H2,(H2,6,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyKUETVGINQUARDT-UHFFFAOYSA-N
XLogP-1.66
TPSA161.39 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.19
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid (CID 75242228) is [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid is NC(=O)C(CS)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is KUETVGINQUARDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O7P2S/c6-5(8)4(1-17)7(2-15(9,10)11)3-16(12,13)14/h4,17H,1-3H2,(H2,6,8)(H2,9,10,11)(H2,12,13,14).
What are the key properties of [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
[(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 308.19 g/mol, XLogP of -1.66, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 75242228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).