phosphono (2R)-2-acetamido-3-sulfanylpropanoate

C5H10NO6PS — CID 174794076

IUPACphosphono (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OP(=O)(O)O
InChIInChI=1S/C5H10NO6PS/c1-3(7)6-4(2-14)5(8)12-13(9,10)11/h4,14H,2H2,1H3,(H,6,7)(H2,9,10,11)/t4-/m0/s1
InChIKeyITWHCCNBYBPGAU-BYPYZUCNSA-N
MW243.18 g/mol
LogP-0.94
Rot. Bonds4

About phosphono (2R)-2-acetamido-3-sulfanylpropanoate

phosphono (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 174794076) has the molecular formula C5H10NO6PS and a molecular weight of 243.18 g/mol. Its IUPAC name is phosphono (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namephosphono (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID174794076
Molecular FormulaC5H10NO6PS
Molecular Weight243.18 g/mol
Exact Mass243.00
IUPAC Namephosphono (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OP(=O)(O)O
InChIInChI=1S/C5H10NO6PS/c1-3(7)6-4(2-14)5(8)12-13(9,10)11/h4,14H,2H2,1H3,(H,6,7)(H2,9,10,11)/t4-/m0/s1
InChIKeyITWHCCNBYBPGAU-BYPYZUCNSA-N
XLogP-0.94
TPSA112.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
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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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 159000199
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775759
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897

Frequently Asked Questions

What is the IUPAC name of phosphono (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of phosphono (2R)-2-acetamido-3-sulfanylpropanoate (CID 174794076) is phosphono (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for phosphono (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for phosphono (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is ITWHCCNBYBPGAU-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H10NO6PS/c1-3(7)6-4(2-14)5(8)12-13(9,10)11/h4,14H,2H2,1H3,(H,6,7)(H2,9,10,11)/t4-/m0/s1.
What are the key properties of phosphono (2R)-2-acetamido-3-sulfanylpropanoate?
phosphono (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 243.18 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 174794076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).