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

C12H30N4O8P2S2 — CID 87480079

IUPAC[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid
SMILESCC(C)(S)[C@H](NCP(=O)(O)O)C(N)=O.CN(C)C(=O)[C@H](CS)NCP(=O)(O)O
InChIInChI=1S/2C6H15N2O4PS/c1-6(2,14)4(5(7)9)8-3-13(10,11)12;1-8(2)6(9)5(3-14)7-4-13(10,11)12/h4,8,14H,3H2,1-2H3,(H2,7,9)(H2,10,11,12);5,7,14H,3-4H2,1-2H3,(H2,10,11,12)/t4-;5-/m10/s1
InChIKeyJZALEVCUBWHNIJ-BBNJAZNASA-N
MW484.47 g/mol
LogP-1.63
Rot. Bonds10

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

[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid (PubChem CID 87480079) has the molecular formula C12H30N4O8P2S2 and a molecular weight of 484.47 g/mol. Its IUPAC name is [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid
PubChem CID87480079
Molecular FormulaC12H30N4O8P2S2
Molecular Weight484.47 g/mol
Exact Mass484.10
IUPAC Name[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid
SMILESCC(C)(S)[C@H](NCP(=O)(O)O)C(N)=O.CN(C)C(=O)[C@H](CS)NCP(=O)(O)O
InChIInChI=1S/2C6H15N2O4PS/c1-6(2,14)4(5(7)9)8-3-13(10,11)12;1-8(2)6(9)5(3-14)7-4-13(10,11)12/h4,8,14H,3H2,1-2H3,(H2,7,9)(H2,10,11,12);5,7,14H,3-4H2,1-2H3,(H2,10,11,12)/t4-;5-/m10/s1
InChIKeyJZALEVCUBWHNIJ-BBNJAZNASA-N
XLogP-1.63
TPSA202.52 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 5-1.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid (CID 87480079) is [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-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;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid is CC(C)(S)[C@H](NCP(=O)(O)O)C(N)=O.CN(C)C(=O)[C@H](CS)NCP(=O)(O)O.
What is the InChIKey of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid?
The InChIKey is JZALEVCUBWHNIJ-BBNJAZNASA-N. The full InChI is InChI=1S/2C6H15N2O4PS/c1-6(2,14)4(5(7)9)8-3-13(10,11)12;1-8(2)6(9)5(3-14)7-4-13(10,11)12/h4,8,14H,3H2,1-2H3,(H2,7,9)(H2,10,11,12);5,7,14H,3-4H2,1-2H3,(H2,10,11,12)/t4-;5-/m10/s1.
What are the key properties of [[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid?
[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid has a molecular weight of 484.47 g/mol, XLogP of -1.63, 10 rotatable bonds, 9 hydrogen bond donors, and 8 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;[[(2R)-1-(dimethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 87480079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).