N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide

C15H28N2O3S — CID 10041481

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide
SMILESCNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C
InChIInChI=1S/C15H28N2O3S/c1-9(2)7-10(11(18)8-21)13(19)17-12(14(20)16-6)15(3,4)5/h9-10,12,21H,7-8H2,1-6H3,(H,16,20)(H,17,19)/t10?,12-/m1/s1
InChIKeyBJBDOOZTEPGOJP-TVKKRMFBSA-N
MW316.47 g/mol
LogP1.42
Rot. Bonds7

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide (PubChem CID 10041481) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide
PubChem CID10041481
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide
SMILESCNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C
InChIInChI=1S/C15H28N2O3S/c1-9(2)7-10(11(18)8-21)13(19)17-12(14(20)16-6)15(3,4)5/h9-10,12,21H,7-8H2,1-6H3,(H,16,20)(H,17,19)/t10?,12-/m1/s1
InChIKeyBJBDOOZTEPGOJP-TVKKRMFBSA-N
XLogP1.42
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide (CID 10041481) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide is CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide?
The InChIKey is BJBDOOZTEPGOJP-TVKKRMFBSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-9(2)7-10(11(18)8-21)13(19)17-12(14(20)16-6)15(3,4)5/h9-10,12,21H,7-8H2,1-6H3,(H,16,20)(H,17,19)/t10?,12-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide has a molecular weight of 316.47 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-(2-sulfanylacetyl)pentanamide is sourced from PubChem (CID 10041481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).