tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

C27H37ClN2O5 — CID 139757414

About tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 139757414) has the molecular formula C27H37ClN2O5 and a molecular weight of 505.06 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 139757414
• Molecular Formula: C27H37ClN2O5
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.24
• IUPAC Name: tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C)OCC
• InChI: InChI=1S/C27H37ClN2O5/c1-6-33-24(34-7-2)19-30(18-21-11-9-8-10-12-21)25(31)23(29-26(32)35-27(3,4)5)17-20-13-15-22(28)16-14-20/h8-16,23-24H,6-7,17-19H2,1-5H3,(H,29,32)/t23-/m0/s1
• InChIKey: FBRDKVPOWQBXCQ-QHCPKHFHSA-N
• XLogP: 5.20
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 139757414) is tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is CCOC(CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C)OCC.

What is the InChIKey of tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is FBRDKVPOWQBXCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37ClN2O5/c1-6-33-24(34-7-2)19-30(18-21-11-9-8-10-12-21)25(31)23(29-26(32)35-27(3,4)5)17-20-13-15-22(28)16-14-20/h8-16,23-24H,6-7,17-19H2,1-5H3,(H,29,32)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 505.06 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139757414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).