tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate

C27H35NO6 — CID 138524303

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate (PubChem CID 138524303) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
• PubChem CID: 138524303
• Molecular Formula: C27H35NO6
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.25
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35NO6/c1-26(2,3)33-24(30)22(28-25(31)34-27(4,5)6)16-17-23(29)20-12-14-21(15-13-20)32-18-19-10-8-7-9-11-19/h7-15,22H,16-18H2,1-6H3,(H,28,31)/t22-/m0/s1
• InChIKey: IDMSPTKMUBZZBS-QFIPXVFZSA-N
• XLogP: 5.46
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate (CID 138524303) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate?

The InChIKey is IDMSPTKMUBZZBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35NO6/c1-26(2,3)33-24(30)22(28-25(31)34-27(4,5)6)16-17-23(29)20-12-14-21(15-13-20)32-18-19-10-8-7-9-11-19/h7-15,22H,16-18H2,1-6H3,(H,28,31)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate has a molecular weight of 469.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate is sourced from PubChem (CID 138524303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).