tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C30H42N2O6 — CID 14406836

About tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 14406836) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 14406836
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42N2O6/c1-5-36-27(33)26(20-19-23-14-8-6-9-15-23)32-25(28(34)38-30(2,3)4)18-12-13-21-31-29(35)37-22-24-16-10-7-11-17-24/h6-11,14-17,25-26,32H,5,12-13,18-22H2,1-4H3,(H,31,35)/t25-,26-/m0/s1
• InChIKey: LNKPGVYBAIDJBA-UIOOFZCWSA-N
• XLogP: 4.95
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 14406836) is tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is LNKPGVYBAIDJBA-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-5-36-27(33)26(20-19-23-14-8-6-9-15-23)32-25(28(34)38-30(2,3)4)18-12-13-21-31-29(35)37-22-24-16-10-7-11-17-24/h6-11,14-17,25-26,32H,5,12-13,18-22H2,1-4H3,(H,31,35)/t25-,26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 526.67 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 14406836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).