tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate

C17H30N2O4S — CID 68900973

IUPACtert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(O)CC1)C(=O)N1CCSC1
InChIInChI=1S/C17H30N2O4S/c1-17(2,3)23-16(22)18-14(15(21)19-8-9-24-11-19)10-12-4-6-13(20)7-5-12/h12-14,20H,4-11H2,1-3H3,(H,18,22)/t12?,13?,14-/m0/s1
InChIKeyIKRWPHAGOWYNMW-RUXDESIVSA-N
MW358.50 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate (PubChem CID 68900973) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
PubChem CID68900973
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(O)CC1)C(=O)N1CCSC1
InChIInChI=1S/C17H30N2O4S/c1-17(2,3)23-16(22)18-14(15(21)19-8-9-24-11-19)10-12-4-6-13(20)7-5-12/h12-14,20H,4-11H2,1-3H3,(H,18,22)/t12?,13?,14-/m0/s1
InChIKeyIKRWPHAGOWYNMW-RUXDESIVSA-N
XLogP2.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate (CID 68900973) is tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCC(O)CC1)C(=O)N1CCSC1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
The InChIKey is IKRWPHAGOWYNMW-RUXDESIVSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-17(2,3)23-16(22)18-14(15(21)19-8-9-24-11-19)10-12-4-6-13(20)7-5-12/h12-14,20H,4-11H2,1-3H3,(H,18,22)/t12?,13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate has a molecular weight of 358.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 68900973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).