tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate

C29H37NO6 — CID 54311350

About tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate

tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 54311350) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 54311350
• Molecular Formula: C29H37NO6
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.26
• IUPAC Name: tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H37NO6/c1-27(2,3)35-25(32)29(16-17-29)22-14-12-20(13-15-22)18-23(30-26(33)36-28(4,5)6)24(31)34-19-21-10-8-7-9-11-21/h7-15,23H,16-19H2,1-6H3,(H,30,33)/t23-/m0/s1
• InChIKey: SLCNFYRVRHWRTL-QHCPKHFHSA-N
• XLogP: 5.24
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate (CID 54311350) is tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is SLCNFYRVRHWRTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37NO6/c1-27(2,3)35-25(32)29(16-17-29)22-14-12-20(13-15-22)18-23(30-26(33)36-28(4,5)6)24(31)34-19-21-10-8-7-9-11-21/h7-15,23H,16-19H2,1-6H3,(H,30,33)/t23-/m0/s1.

What are the key properties of tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate?

tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 54311350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).