tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate

C27H44ClN3O5 — CID 91474995

About tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate (PubChem CID 91474995) has the molecular formula C27H44ClN3O5 and a molecular weight of 526.12 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
• PubChem CID: 91474995
• Molecular Formula: C27H44ClN3O5
• Molecular Weight: 526.12 g/mol
• Exact Mass: 525.30
• IUPAC Name: tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H44ClN3O5/c1-18(2)16-31(25(35)36-27(6,7)8)17-21(32)20(14-19-12-10-9-11-13-19)29-24(34)23(26(3,4)5)30-22(33)15-28/h9-13,18,20-21,23,32H,14-17H2,1-8H3,(H,29,34)(H,30,33)/t20?,21?,23-/m1/s1
• InChIKey: RDWSWNZXMQRQOT-YDPRHXJPSA-N
• XLogP: 3.74
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate (CID 91474995) is tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

The InChIKey is RDWSWNZXMQRQOT-YDPRHXJPSA-N. The full InChI is InChI=1S/C27H44ClN3O5/c1-18(2)16-31(25(35)36-27(6,7)8)17-21(32)20(14-19-12-10-9-11-13-19)29-24(34)23(26(3,4)5)30-22(33)15-28/h9-13,18,20-21,23,32H,14-17H2,1-8H3,(H,29,34)(H,30,33)/t20?,21?,23-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate?

tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate has a molecular weight of 526.12 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 91474995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).