(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione

C8H16N2O2S — CID 90708080

IUPAC(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)[C@@H](N)CS
InChIInChI=1S/C8H16N2O2S/c1-4(2)6(10)8(12)7(11)5(9)3-13/h4-6,13H,3,9-10H2,1-2H3/t5-,6-/m0/s1
InChIKeyRGDVQYZNEMRSHA-WDSKDSINSA-N
MW204.29 g/mol
LogP-0.63
Rot. Bonds5

About (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione

(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione (PubChem CID 90708080) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione.

Molecular Properties

Compound Name(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione
PubChem CID90708080
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)[C@@H](N)CS
InChIInChI=1S/C8H16N2O2S/c1-4(2)6(10)8(12)7(11)5(9)3-13/h4-6,13H,3,9-10H2,1-2H3/t5-,6-/m0/s1
InChIKeyRGDVQYZNEMRSHA-WDSKDSINSA-N
XLogP-0.63
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione with MolForge

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Related Compounds

3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate
CID 107774194
(3R)-3-amino-2-oxo-4-sulfanylbutanoic acid
CID 87166962
(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
2-amino-3-sulfanylpropanoic acid;propane-1-thiol
CID 89239832
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2-amino-3-sulfanylpropanoic acid
CID 21459566

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione?
The IUPAC name of (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione (CID 90708080) is (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione.
What is the SMILES notation for (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione?
The canonical SMILES for (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione is CC(C)[C@H](N)C(=O)C(=O)[C@@H](N)CS.
What is the InChIKey of (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione?
The InChIKey is RGDVQYZNEMRSHA-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-4(2)6(10)8(12)7(11)5(9)3-13/h4-6,13H,3,9-10H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione?
(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione has a molecular weight of 204.29 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione is sourced from PubChem (CID 90708080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).