tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H47BN2O5 — CID 144623745

About tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 144623745) has the molecular formula C28H47BN2O5 and a molecular weight of 502.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 144623745
• Molecular Formula: C28H47BN2O5
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.36
• IUPAC Name: tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCC(C)[C@@]1(C)OB(C(CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1CC
• InChI: InChI=1S/C28H47BN2O5/c1-10-20(5)28(9)23(11-2)35-29(36-28)24(17-19(3)4)31-25(32)22(18-21-15-13-12-14-16-21)30-26(33)34-27(6,7)8/h12-16,19-20,22-24H,10-11,17-18H2,1-9H3,(H,30,33)(H,31,32)/t20?,22-,23?,24?,28+/m0/s1
• InChIKey: QVYRQFULKHVXJF-HHTQKNJOSA-N
• XLogP: 5.31
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 144623745) is tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(C)[C@@]1(C)OB(C(CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1CC.

What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is QVYRQFULKHVXJF-HHTQKNJOSA-N. The full InChI is InChI=1S/C28H47BN2O5/c1-10-20(5)28(9)23(11-2)35-29(36-28)24(17-19(3)4)31-25(32)22(18-21-15-13-12-14-16-21)30-26(33)34-27(6,7)8/h12-16,19-20,22-24H,10-11,17-18H2,1-9H3,(H,30,33)(H,31,32)/t20?,22-,23?,24?,28+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 502.51 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[1-[(4R)-4-butan-2-yl-5-ethyl-4-methyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 144623745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).