(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide

C7H14N2O2S2 — CID 158260312

IUPAC(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
SMILESNC(=O)C(CS)CC(=O)[C@@H](N)CS
InChIInChI=1S/C7H14N2O2S2/c8-5(3-13)6(10)1-4(2-12)7(9)11/h4-5,12-13H,1-3,8H2,(H2,9,11)/t4?,5-/m0/s1
InChIKeyHEDRKPGUOLSKLS-AKGZTFGVSA-N
MW222.33 g/mol
LogP-0.77
Rot. Bonds6

About (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide

(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide (PubChem CID 158260312) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
PubChem CID158260312
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
SMILESNC(=O)C(CS)CC(=O)[C@@H](N)CS
InChIInChI=1S/C7H14N2O2S2/c8-5(3-13)6(10)1-4(2-12)7(9)11/h4-5,12-13H,1-3,8H2,(H2,9,11)/t4?,5-/m0/s1
InChIKeyHEDRKPGUOLSKLS-AKGZTFGVSA-N
XLogP-0.77
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433
(4R)-4-amino-3-oxo-5-sulfanylpentanoic acid
CID 173235245
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
[3-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-2,3-dimethylbutan-2-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 101477503
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoyl chloride
CID 23199161
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The IUPAC name of (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide (CID 158260312) is (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide.
What is the SMILES notation for (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The canonical SMILES for (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide is NC(=O)C(CS)CC(=O)[C@@H](N)CS.
What is the InChIKey of (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
The InChIKey is HEDRKPGUOLSKLS-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c8-5(3-13)6(10)1-4(2-12)7(9)11/h4-5,12-13H,1-3,8H2,(H2,9,11)/t4?,5-/m0/s1.
What are the key properties of (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?
(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide has a molecular weight of 222.33 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 158260312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).