3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium

C22H39FmNO5S — CID 59081018

IUPAC3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium
SMILESCC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)C(C(=O)OC(C)(C)C)C1CCSC1.[Fm]
InChIInChI=1S/C22H39NO5S.Fm/c1-13(2)11-15(18(24)23-17(19(25)26)21(3,4)5)16(14-9-10-29-12-14)20(27)28-22(6,7)8;/h13-17H,9-12H2,1-8H3,(H,23,24)(H,25,26);
InChIKeyFHCVJDJUTVOLSP-UHFFFAOYSA-N
MW686.62 g/mol
LogP3.98
Rot. Bonds8

About 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium

3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium (PubChem CID 59081018) has the molecular formula C22H39FmNO5S and a molecular weight of 686.62 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium.

Molecular Properties

Compound Name3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium
PubChem CID59081018
Molecular FormulaC22H39FmNO5S
Molecular Weight686.62 g/mol
Exact Mass686.35
IUPAC Name3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium
SMILESCC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)C(C(=O)OC(C)(C)C)C1CCSC1.[Fm]
InChIInChI=1S/C22H39NO5S.Fm/c1-13(2)11-15(18(24)23-17(19(25)26)21(3,4)5)16(14-9-10-29-12-14)20(27)28-22(6,7)8;/h13-17H,9-12H2,1-8H3,(H,23,24)(H,25,26);
InChIKeyFHCVJDJUTVOLSP-UHFFFAOYSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium?
The IUPAC name of 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium (CID 59081018) is 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium.
What is the SMILES notation for 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium?
The canonical SMILES for 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium is CC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)C(C(=O)OC(C)(C)C)C1CCSC1.[Fm].
What is the InChIKey of 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium?
The InChIKey is FHCVJDJUTVOLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5S.Fm/c1-13(2)11-15(18(24)23-17(19(25)26)21(3,4)5)16(14-9-10-29-12-14)20(27)28-22(6,7)8;/h13-17H,9-12H2,1-8H3,(H,23,24)(H,25,26);.
What are the key properties of 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium?
3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium has a molecular weight of 686.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium is sourced from PubChem (CID 59081018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).