tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate

C21H25N5O6S — CID 169151178

About tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate

tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 169151178) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
• PubChem CID: 169151178
• Molecular Formula: C21H25N5O6S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.15
• IUPAC Name: tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
• SMILES: C=C(NC(=O)[C@H](CO)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(N)=O
• InChI: InChI=1S/C21H25N5O6S/c1-11(16(22)28)23-17(29)14(9-27)25-18(30)15-10-33-19(26-15)12-5-7-13(8-6-12)24-20(31)32-21(2,3)4/h5-8,10,14,27H,1,9H2,2-4H3,(H2,22,28)(H,23,29)(H,24,31)(H,25,30)/t14-/m0/s1
• InChIKey: REAUPGGRYGKAPU-AWEZNQCLSA-N
• XLogP: 1.36
• TPSA: 172.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 169151178) is tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate is C=C(NC(=O)[C@H](CO)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(N)=O.

What is the InChIKey of tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?

The InChIKey is REAUPGGRYGKAPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-11(16(22)28)23-17(29)14(9-27)25-18(30)15-10-33-19(26-15)12-5-7-13(8-6-12)24-20(31)32-21(2,3)4/h5-8,10,14,27H,1,9H2,2-4H3,(H2,22,28)(H,23,29)(H,24,31)(H,25,30)/t14-/m0/s1.

What are the key properties of tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?

tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 475.53 g/mol, XLogP of 1.36, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 169151178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).