3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide

C16H28N2O6S — CID 147091244

IUPAC3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide
SMILESCC(C)(CO)C(N)=CC(=O)NC(=O)C(C)(C)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C16H28N2O6S/c1-15(2,10-19)12(17)9-13(20)18-14(21)16(3,4)25(22,23)11-5-7-24-8-6-11/h9,11,19H,5-8,10,17H2,1-4H3,(H,18,20,21)
InChIKeyLITCMHCFVXBHIZ-UHFFFAOYSA-N
MW376.48 g/mol
LogP-0.14
Rot. Bonds6

About 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide

3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide (PubChem CID 147091244) has the molecular formula C16H28N2O6S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide.

Molecular Properties

Compound Name3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide
PubChem CID147091244
Molecular FormulaC16H28N2O6S
Molecular Weight376.48 g/mol
Exact Mass376.17
IUPAC Name3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide
SMILESCC(C)(CO)C(N)=CC(=O)NC(=O)C(C)(C)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C16H28N2O6S/c1-15(2,10-19)12(17)9-13(20)18-14(21)16(3,4)25(22,23)11-5-7-24-8-6-11/h9,11,19H,5-8,10,17H2,1-4H3,(H,18,20,21)
InChIKeyLITCMHCFVXBHIZ-UHFFFAOYSA-N
XLogP-0.14
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]amino]-1,2-oxazol-3-yl]propanoate
CID 56603323
2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
CID 58561999
2,2-dimethyl-3-(oxan-4-ylsulfonylamino)propanoic acid
CID 115427404
N,N,2-trimethyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]amino]-4,5-dihydro-1,2-oxazol-3-yl]propanamide
CID 89078392
N,2-dimethyl-3-[5-[[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]amino]-1,2-oxazol-3-yl]propanamide
CID 67309679
2-cyclopentylsulfonyl-N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methylpropanamide
CID 59267898
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
CID 45256135
N-[3-(hydroxymethyl)pentan-3-yl]oxane-4-sulfonamide
CID 62521427
2-methyl-2-(oxan-4-ylsulfonyl)-N-[2-(1,3-oxazol-2-yl)-4H-imidazol-5-yl]propanamide
CID 58201695
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide;molecular hydrogen
CID 143965057
N-tert-butyloxane-4-sulfonamide
CID 63239343
1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one
CID 158540248

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide?
The IUPAC name of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide (CID 147091244) is 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide.
What is the SMILES notation for 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide?
The canonical SMILES for 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide is CC(C)(CO)C(N)=CC(=O)NC(=O)C(C)(C)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide?
The InChIKey is LITCMHCFVXBHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6S/c1-15(2,10-19)12(17)9-13(20)18-14(21)16(3,4)25(22,23)11-5-7-24-8-6-11/h9,11,19H,5-8,10,17H2,1-4H3,(H,18,20,21).
What are the key properties of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide?
3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide has a molecular weight of 376.48 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide is sourced from PubChem (CID 147091244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).