benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H36N2O4S — CID 101037824

About benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101037824) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 101037824
• Molecular Formula: C26H36N2O4S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.24
• IUPAC Name: benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1ncc(CC2CCCCC2)s1
• InChI: InChI=1S/C26H36N2O4S/c1-26(2,3)32-25(30)28-22(14-15-23(29)31-18-20-12-8-5-9-13-20)24-27-17-21(33-24)16-19-10-6-4-7-11-19/h5,8-9,12-13,17,19,22H,4,6-7,10-11,14-16,18H2,1-3H3,(H,28,30)/t22-/m0/s1
• InChIKey: KUGJDAZBFUJIIF-QFIPXVFZSA-N
• XLogP: 6.36
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101037824) is benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1ncc(CC2CCCCC2)s1.

What is the InChIKey of benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is KUGJDAZBFUJIIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-26(2,3)32-25(30)28-22(14-15-23(29)31-18-20-12-8-5-9-13-20)24-27-17-21(33-24)16-19-10-6-4-7-11-19/h5,8-9,12-13,17,19,22H,4,6-7,10-11,14-16,18H2,1-3H3,(H,28,30)/t22-/m0/s1.

What are the key properties of benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 472.65 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101037824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).