[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate

C18H30N2O5S — CID 87899445

IUPAC[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate
SMILESCCC=C=CCC(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C18H30N2O5S/c1-4-5-6-7-8-15(22)25-13-18(2,3)16(23)17(24)20-10-9-14(21)19-11-12-26/h5,7,16,23,26H,4,8-13H2,1-3H3,(H,19,21)(H,20,24)/t6?,16-/m1/s1
InChIKeyVSDCRPGLGDOOOJ-QJGJFNONSA-N
MW386.51 g/mol
LogP0.98
Rot. Bonds12

About [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate

[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate (PubChem CID 87899445) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate
PubChem CID87899445
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate
SMILESCCC=C=CCC(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C18H30N2O5S/c1-4-5-6-7-8-15(22)25-13-18(2,3)16(23)17(24)20-10-9-14(21)19-11-12-26/h5,7,16,23,26H,4,8-13H2,1-3H3,(H,19,21)(H,20,24)/t6?,16-/m1/s1
InChIKeyVSDCRPGLGDOOOJ-QJGJFNONSA-N
XLogP0.98
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate
CID 87899503
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
CID 89127876
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate
CID 139556950
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
CID 160567050
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate (CID 87899445) is [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate is CCC=C=CCC(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate?
The InChIKey is VSDCRPGLGDOOOJ-QJGJFNONSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-4-5-6-7-8-15(22)25-13-18(2,3)16(23)17(24)20-10-9-14(21)19-11-12-26/h5,7,16,23,26H,4,8-13H2,1-3H3,(H,19,21)(H,20,24)/t6?,16-/m1/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate?
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate has a molecular weight of 386.51 g/mol, XLogP of 0.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate is sourced from PubChem (CID 87899445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).