(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide

C11H19NO3S — CID 59270329

IUPAC(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide
SMILESCC[C@H](C)C(=O)CC(=O)N[C@@H](CS)C(C)=O
InChIInChI=1S/C11H19NO3S/c1-4-7(2)10(14)5-11(15)12-9(6-16)8(3)13/h7,9,16H,4-6H2,1-3H3,(H,12,15)/t7-,9-/m0/s1
InChIKeyMVBCBUDQEGYYBV-CBAPKCEASA-N
MW245.34 g/mol
LogP1.00
Rot. Bonds7

About (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide

(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide (PubChem CID 59270329) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide.

Molecular Properties

Compound Name(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide
PubChem CID59270329
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide
SMILESCC[C@H](C)C(=O)CC(=O)N[C@@H](CS)C(C)=O
InChIInChI=1S/C11H19NO3S/c1-4-7(2)10(14)5-11(15)12-9(6-16)8(3)13/h7,9,16H,4-6H2,1-3H3,(H,12,15)/t7-,9-/m0/s1
InChIKeyMVBCBUDQEGYYBV-CBAPKCEASA-N
XLogP1.00
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-N-[(2S)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide
CID 88891450
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
(5S)-5-methylheptane-2,4-dione
CID 59270261
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
4-methyl-3-oxohexanamide
CID 91421150
2-acetamido-N-butan-2-yl-3-sulfanylpropanamide
CID 88881098
2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide
CID 22895166
N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
CID 58185120
4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide
CID 167643583
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
2-amino-N-(2-oxopentan-3-yl)acetamide;ethane;molecular hydrogen
CID 142108408

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide?
The IUPAC name of (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide (CID 59270329) is (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide.
What is the SMILES notation for (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide?
The canonical SMILES for (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide is CC[C@H](C)C(=O)CC(=O)N[C@@H](CS)C(C)=O.
What is the InChIKey of (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide?
The InChIKey is MVBCBUDQEGYYBV-CBAPKCEASA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-7(2)10(14)5-11(15)12-9(6-16)8(3)13/h7,9,16H,4-6H2,1-3H3,(H,12,15)/t7-,9-/m0/s1.
What are the key properties of (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide?
(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide has a molecular weight of 245.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide is sourced from PubChem (CID 59270329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).