(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid

C5H12NO5PS — CID 140728377

IUPAC(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid
SMILESCSCC[C@H](NP(=O)(O)O)C(=O)O
InChIInChI=1S/C5H12NO5PS/c1-13-3-2-4(5(7)8)6-12(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H3,6,9,10,11)/t4-/m0/s1
InChIKeyHKUBRVXEDUDEKT-BYPYZUCNSA-N
MW229.19 g/mol
LogP-0.12
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid

(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid (PubChem CID 140728377) has the molecular formula C5H12NO5PS and a molecular weight of 229.19 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid
PubChem CID140728377
Molecular FormulaC5H12NO5PS
Molecular Weight229.19 g/mol
Exact Mass229.02
IUPAC Name(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid
SMILESCSCC[C@H](NP(=O)(O)O)C(=O)O
InChIInChI=1S/C5H12NO5PS/c1-13-3-2-4(5(7)8)6-12(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H3,6,9,10,11)/t4-/m0/s1
InChIKeyHKUBRVXEDUDEKT-BYPYZUCNSA-N
XLogP-0.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate
CID 175160326
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739
CID 170843089
CID 170843089
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid (CID 140728377) is (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid is CSCC[C@H](NP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid?
The InChIKey is HKUBRVXEDUDEKT-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H12NO5PS/c1-13-3-2-4(5(7)8)6-12(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H3,6,9,10,11)/t4-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid has a molecular weight of 229.19 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid is sourced from PubChem (CID 140728377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).