[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid

C6H15N2O4PS — CID 87480080

IUPAC[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid
SMILESCC(C)(S)[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C6H15N2O4PS/c1-6(2,14)4(5(7)9)8-3-13(10,11)12/h4,8,14H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m1/s1
InChIKeyHCPZSWQHQSLLCT-SCSAIBSYSA-N
MW242.24 g/mol
LogP-0.73
Rot. Bonds5

About [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid

[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid (PubChem CID 87480080) has the molecular formula C6H15N2O4PS and a molecular weight of 242.24 g/mol. Its IUPAC name is [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid
PubChem CID87480080
Molecular FormulaC6H15N2O4PS
Molecular Weight242.24 g/mol
Exact Mass242.05
IUPAC Name[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid
SMILESCC(C)(S)[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C6H15N2O4PS/c1-6(2,14)4(5(7)9)8-3-13(10,11)12/h4,8,14H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m1/s1
InChIKeyHCPZSWQHQSLLCT-SCSAIBSYSA-N
XLogP-0.73
TPSA112.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-(propylamino)butanamide
CID 61325789
[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
CID 75241670
[(1,5-diamino-1,5-dioxopentan-2-yl)amino]methylphosphonic acid
CID 23728613
[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
CID 46931399
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467
2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
[(1-amino-2-aminooxy-2-oxoethyl)amino]methylphosphonic acid
CID 87933519
(2S)-2-(carbamoylamino)-3,3-dimethylbutanamide
CID 130628762
(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride
CID 87213115
[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
CID 174568005
(3-carbamoyl-2-phosphonopentan-2-yl)phosphonic acid
CID 22966765
(2R)-2-amino-4,4-dimethylpentanamide
CID 59001111

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid (CID 87480080) is [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid is CC(C)(S)[C@H](NCP(=O)(O)O)C(N)=O.
What is the InChIKey of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid?
The InChIKey is HCPZSWQHQSLLCT-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H15N2O4PS/c1-6(2,14)4(5(7)9)8-3-13(10,11)12/h4,8,14H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m1/s1.
What are the key properties of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid?
[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid has a molecular weight of 242.24 g/mol, XLogP of -0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 87480080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).