[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid

C7H17N2O4PS — CID 46931399

IUPAC[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
SMILESCCSCC[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C7H17N2O4PS/c1-2-15-4-3-6(7(8)10)9-5-14(11,12)13/h6,9H,2-5H2,1H3,(H2,8,10)(H2,11,12,13)/t6-/m0/s1
InChIKeyZAOMLXJWUZFJQE-LURJTMIESA-N
MW256.26 g/mol
LogP-0.29
Rot. Bonds8

About [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid

[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid (PubChem CID 46931399) has the molecular formula C7H17N2O4PS and a molecular weight of 256.26 g/mol. Its IUPAC name is [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
PubChem CID46931399
Molecular FormulaC7H17N2O4PS
Molecular Weight256.26 g/mol
Exact Mass256.06
IUPAC Name[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
SMILESCCSCC[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C7H17N2O4PS/c1-2-15-4-3-6(7(8)10)9-5-14(11,12)13/h6,9H,2-5H2,1H3,(H2,8,10)(H2,11,12,13)/t6-/m0/s1
InChIKeyZAOMLXJWUZFJQE-LURJTMIESA-N
XLogP-0.29
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid (CID 46931399) is [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid is CCSCC[C@H](NCP(=O)(O)O)C(N)=O.
What is the InChIKey of [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid?
The InChIKey is ZAOMLXJWUZFJQE-LURJTMIESA-N. The full InChI is InChI=1S/C7H17N2O4PS/c1-2-15-4-3-6(7(8)10)9-5-14(11,12)13/h6,9H,2-5H2,1H3,(H2,8,10)(H2,11,12,13)/t6-/m0/s1.
What are the key properties of [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid?
[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid has a molecular weight of 256.26 g/mol, XLogP of -0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 46931399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).