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

C6H15N2O4PS — CID 75241670

IUPAC[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
SMILESCSCCC(NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C6H15N2O4PS/c1-14-3-2-5(6(7)9)8-4-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12)
InChIKeyTVEBYYQQYPSVPB-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.68
Rot. Bonds7

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

[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid (PubChem CID 75241670) has the molecular formula C6H15N2O4PS and a molecular weight of 242.24 g/mol. Its IUPAC name is [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
PubChem CID75241670
Molecular FormulaC6H15N2O4PS
Molecular Weight242.24 g/mol
Exact Mass242.05
IUPAC Name[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
SMILESCSCCC(NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C6H15N2O4PS/c1-14-3-2-5(6(7)9)8-4-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12)
InChIKeyTVEBYYQQYPSVPB-UHFFFAOYSA-N
XLogP-0.68
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
CID 46931399
4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
CID 23177233
2-(3-azidopropylamino)-4-methylsulfanylbutanamide
CID 66165986
(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid
CID 140728377
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanamide
CID 22088496
(2R)-2-(3-cyclohexylpropylamino)-4-methylsulfanylbutanamide
CID 70436273
2-[2-(dimethylamino)ethylamino]-5-methylsulfanylpentanamide
CID 103089201
(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide
CID 155137513
(2S)-2-amino-4-methylsulfanylbutanamide;cobalt
CID 174423954
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide;dihydrochloride
CID 88741441
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119

Frequently Asked Questions

What is the IUPAC name of [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid?
The IUPAC name of [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid (CID 75241670) is [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid.
What is the SMILES notation for [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid?
The canonical SMILES for [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid is CSCCC(NCP(=O)(O)O)C(N)=O.
What is the InChIKey of [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid?
The InChIKey is TVEBYYQQYPSVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N2O4PS/c1-14-3-2-5(6(7)9)8-4-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12).
What are the key properties of [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid?
[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid has a molecular weight of 242.24 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid is sourced from PubChem (CID 75241670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).