tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

C27H33N3O4S — CID 90832447

About tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (PubChem CID 90832447) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
• PubChem CID: 90832447
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
• SMILES: CC(C)c1cnc(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)s1
• InChI: InChI=1S/C27H33N3O4S/c1-18(2)23-16-28-25(35-23)30-24(31)22(29-26(32)34-27(3,4)5)15-19-11-13-21(14-12-19)33-17-20-9-7-6-8-10-20/h6-14,16,18,22H,15,17H2,1-5H3,(H,29,32)(H,28,30,31)/t22-/m0/s1
• InChIKey: IORARMCDSOMHJV-QFIPXVFZSA-N
• XLogP: 5.92
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (CID 90832447) is tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is CC(C)c1cnc(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)s1.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

The InChIKey is IORARMCDSOMHJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-18(2)23-16-28-25(35-23)30-24(31)22(29-26(32)34-27(3,4)5)15-19-11-13-21(14-12-19)33-17-20-9-7-6-8-10-20/h6-14,16,18,22H,15,17H2,1-5H3,(H,29,32)(H,28,30,31)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate has a molecular weight of 495.65 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 90832447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).