benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate

C24H32N2O4 — CID 58748895

About benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate

benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate (PubChem CID 58748895) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 58748895
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)c1cccc(C[C@H](C)NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C24H32N2O4/c1-17(25-22(27)29-16-19-10-7-6-8-11-19)14-20-12-9-13-21(15-20)18(2)26-23(28)30-24(3,4)5/h6-13,15,17-18H,14,16H2,1-5H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1
• InChIKey: GYDZWHDCRSQLDM-ROUUACIJSA-N
• XLogP: 5.13
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate (CID 58748895) is benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cccc(C[C@H](C)NC(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate?

The InChIKey is GYDZWHDCRSQLDM-ROUUACIJSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17(25-22(27)29-16-19-10-7-6-8-11-19)14-20-12-9-13-21(15-20)18(2)26-23(28)30-24(3,4)5/h6-13,15,17-18H,14,16H2,1-5H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate?

benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 58748895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).