tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate

C18H22N4O4S — CID 170123039

IUPACtert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2cccnc2s1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-12(9-10-6-8-19-14(10)24)13(23)16-21-11-5-4-7-20-15(11)27-16/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,24)(H,22,25)/t10-,12-/m0/s1
InChIKeyMMSLPVLWIQMKTE-JQWIXIFHSA-N
MW390.47 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate (PubChem CID 170123039) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate
PubChem CID170123039
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2cccnc2s1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-12(9-10-6-8-19-14(10)24)13(23)16-21-11-5-4-7-20-15(11)27-16/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,24)(H,22,25)/t10-,12-/m0/s1
InChIKeyMMSLPVLWIQMKTE-JQWIXIFHSA-N
XLogP2.29
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate (CID 170123039) is tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2cccnc2s1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate?
The InChIKey is MMSLPVLWIQMKTE-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-12(9-10-6-8-19-14(10)24)13(23)16-21-11-5-4-7-20-15(11)27-16/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,24)(H,22,25)/t10-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate has a molecular weight of 390.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 170123039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).