propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane

C15H27NO4S — CID 159952671

IUPACpropan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane
SMILESCC(=O)C(NC(=O)/C(C)=C(\C)C(=O)OC(C)C)C(C)C.S
InChIInChI=1S/C15H25NO4.H2S/c1-8(2)13(12(7)17)16-14(18)10(5)11(6)15(19)20-9(3)4;/h8-9,13H,1-7H3,(H,16,18);1H2/b11-10+;
InChIKeyOCHRZHAMRNPBCK-ASTDGNLGSA-N
MW317.45 g/mol
LogP2.12
Rot. Bonds6

About propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane

propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane (PubChem CID 159952671) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane.

Molecular Properties

Compound Namepropan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane
PubChem CID159952671
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Namepropan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane
SMILESCC(=O)C(NC(=O)/C(C)=C(\C)C(=O)OC(C)C)C(C)C.S
InChIInChI=1S/C15H25NO4.H2S/c1-8(2)13(12(7)17)16-14(18)10(5)11(6)15(19)20-9(3)4;/h8-9,13H,1-7H3,(H,16,18);1H2/b11-10+;
InChIKeyOCHRZHAMRNPBCK-ASTDGNLGSA-N
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane with MolForge

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Related Compounds

propan-2-yl (E)-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate
CID 59571311
propan-2-yl 2,2-dimethyl-5-[(2-methyl-4-oxopentan-3-yl)amino]-5-oxopentanoate
CID 59571302
propan-2-yl N-[(2S)-3-methyl-1-oxo-1-(3-oxobutan-2-ylamino)butan-2-yl]carbamate
CID 11108476
propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
CID 88632004
(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoic acid
CID 14884355
3-methyl-2-(methylamino)-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 154976995
(3R)-3-hydroxy-5-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-5-oxo-3-propan-2-yloxycarbonylpentanoic acid
CID 59571321
(3S)-3-(chloroamino)-4-methylpentan-2-one
CID 58773466
methane;4-methyl-3-(methylamino)pentan-2-one
CID 158029280
(Z)-N-(2-methyl-4-oxopentan-3-yl)-4-oxo-5-propan-2-yloxypent-2-enamide
CID 59571326
2-[1-cyclopropylethyl(methyl)amino]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793111
3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane?
The IUPAC name of propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane (CID 159952671) is propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane.
What is the SMILES notation for propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane?
The canonical SMILES for propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane is CC(=O)C(NC(=O)/C(C)=C(\C)C(=O)OC(C)C)C(C)C.S.
What is the InChIKey of propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane?
The InChIKey is OCHRZHAMRNPBCK-ASTDGNLGSA-N. The full InChI is InChI=1S/C15H25NO4.H2S/c1-8(2)13(12(7)17)16-14(18)10(5)11(6)15(19)20-9(3)4;/h8-9,13H,1-7H3,(H,16,18);1H2/b11-10+;.
What are the key properties of propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane?
propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane has a molecular weight of 317.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2,3-dimethyl-4-[(2-methyl-4-oxopentan-3-yl)amino]-4-oxobut-2-enoate;sulfane is sourced from PubChem (CID 159952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).