(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide

C14H25NO3S — CID 126677638

IUPAC(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
SMILESCCC(C)C(NC(=O)CC(O)/C=C/CCS)C(C)=O
InChIInChI=1S/C14H25NO3S/c1-4-10(2)14(11(3)16)15-13(18)9-12(17)7-5-6-8-19/h5,7,10,12,14,17,19H,4,6,8-9H2,1-3H3,(H,15,18)/b7-5+
InChIKeyPLVUMVNFBJVJGM-FNORWQNLSA-N
MW287.43 g/mol
LogP1.73
Rot. Bonds9

About (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide

(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide (PubChem CID 126677638) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
PubChem CID126677638
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
SMILESCCC(C)C(NC(=O)CC(O)/C=C/CCS)C(C)=O
InChIInChI=1S/C14H25NO3S/c1-4-10(2)14(11(3)16)15-13(18)9-12(17)7-5-6-8-19/h5,7,10,12,14,17,19H,4,6,8-9H2,1-3H3,(H,15,18)/b7-5+
InChIKeyPLVUMVNFBJVJGM-FNORWQNLSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
CID 158270348
(2S)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 87725663
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
4-hydroxynon-5-en-2-one
CID 71379683
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 135321994
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
CID 139404582
(E)-3-hydroxynon-4-enoic acid
CID 55277354
3-hydroxyundeca-4,8-dienoic acid
CID 57374118
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?
The IUPAC name of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide (CID 126677638) is (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?
The canonical SMILES for (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide is CCC(C)C(NC(=O)CC(O)/C=C/CCS)C(C)=O.
What is the InChIKey of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?
The InChIKey is PLVUMVNFBJVJGM-FNORWQNLSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-10(2)14(11(3)16)15-13(18)9-12(17)7-5-6-8-19/h5,7,10,12,14,17,19H,4,6,8-9H2,1-3H3,(H,15,18)/b7-5+.
What are the key properties of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?
(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide has a molecular weight of 287.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide is sourced from PubChem (CID 126677638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).