tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate

C25H40ClNO3S — CID 155179978

IUPACtert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCc2c(Cl)cccc2[C@@H](N[S@](=O)C(C)(C)C)CC1
InChIInChI=1S/C25H40ClNO3S/c1-24(2,3)30-23(28)17-15-18-10-7-8-11-19-20(12-9-13-21(19)26)22(16-14-18)27-31(29)25(4,5)6/h9,12-13,18,22,27H,7-8,10-11,14-17H2,1-6H3/t18?,22-,31+/m0/s1
InChIKeyYZUUZPXBRVTLBM-WNZSNSSPSA-N
MW470.12 g/mol
LogP6.68
Rot. Bonds5

About tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate

tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate (PubChem CID 155179978) has the molecular formula C25H40ClNO3S and a molecular weight of 470.12 g/mol. Its IUPAC name is tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate
PubChem CID155179978
Molecular FormulaC25H40ClNO3S
Molecular Weight470.12 g/mol
Exact Mass469.24
IUPAC Nametert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCCc2c(Cl)cccc2[C@@H](N[S@](=O)C(C)(C)C)CC1
InChIInChI=1S/C25H40ClNO3S/c1-24(2,3)30-23(28)17-15-18-10-7-8-11-19-20(12-9-13-21(19)26)22(16-14-18)27-31(29)25(4,5)6/h9,12-13,18,22,27H,7-8,10-11,14-17H2,1-6H3/t18?,22-,31+/m0/s1
InChIKeyYZUUZPXBRVTLBM-WNZSNSSPSA-N
XLogP6.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.12
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate with MolForge

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Related Compounds

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CID 59192533
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate?
The IUPAC name of tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate (CID 155179978) is tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate is CC(C)(C)OC(=O)CCC1CCCCc2c(Cl)cccc2[C@@H](N[S@](=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate?
The InChIKey is YZUUZPXBRVTLBM-WNZSNSSPSA-N. The full InChI is InChI=1S/C25H40ClNO3S/c1-24(2,3)30-23(28)17-15-18-10-7-8-11-19-20(12-9-13-21(19)26)22(16-14-18)27-31(29)25(4,5)6/h9,12-13,18,22,27H,7-8,10-11,14-17H2,1-6H3/t18?,22-,31+/m0/s1.
What are the key properties of tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate?
tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate has a molecular weight of 470.12 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5S)-5-[[(R)-tert-butylsulfinyl]amino]-1-chloro-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-8-yl]propanoate is sourced from PubChem (CID 155179978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).