tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate

C17H21N3O3S — CID 15281218

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)19-13(11-12-7-5-4-6-8-12)14(21)20-15-18-9-10-24-15/h4-10,13H,11H2,1-3H3,(H,19,22)(H,18,20,21)/t13-/m0/s1
InChIKeyMBKBIISRDRQLKA-ZDUSSCGKSA-N
MW347.44 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate (PubChem CID 15281218) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate
PubChem CID15281218
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)19-13(11-12-7-5-4-6-8-12)14(21)20-15-18-9-10-24-15/h4-10,13H,11H2,1-3H3,(H,19,22)(H,18,20,21)/t13-/m0/s1
InChIKeyMBKBIISRDRQLKA-ZDUSSCGKSA-N
XLogP3.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.22
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)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate (CID 15281218) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate?
The InChIKey is MBKBIISRDRQLKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)19-13(11-12-7-5-4-6-8-12)14(21)20-15-18-9-10-24-15/h4-10,13H,11H2,1-3H3,(H,19,22)(H,18,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 15281218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).