ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate

C24H35NO3S — CID 101363850

IUPACethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
SMILESCCOC(=O)CC(NS(=O)C(C)(C)C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C24H35NO3S/c1-9-28-22(26)14-21(25-29(27)24(6,7)8)20-12-17(5)19-13-18(15(2)3)11-10-16(4)23(19)20/h10-13,15,21,25H,9,14H2,1-8H3
InChIKeyHWZSHCYCKUMNLX-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.58
Rot. Bonds7

About ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate

ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate (PubChem CID 101363850) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
PubChem CID101363850
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Nameethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
SMILESCCOC(=O)CC(NS(=O)C(C)(C)C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C24H35NO3S/c1-9-28-22(26)14-21(25-29(27)24(6,7)8)20-12-17(5)19-13-18(15(2)3)11-10-16(4)23(19)20/h10-13,15,21,25H,9,14H2,1-8H3
InChIKeyHWZSHCYCKUMNLX-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 102352771
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
CID 135006861
1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 171826085
ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
CID 164956290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate?
The IUPAC name of ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate (CID 101363850) is ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate is CCOC(=O)CC(NS(=O)C(C)(C)C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate?
The InChIKey is HWZSHCYCKUMNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-9-28-22(26)14-21(25-29(27)24(6,7)8)20-12-17(5)19-13-18(15(2)3)11-10-16(4)23(19)20/h10-13,15,21,25H,9,14H2,1-8H3.
What are the key properties of ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate?
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate has a molecular weight of 417.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate is sourced from PubChem (CID 101363850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).