tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C26H41N3O7 — CID 175819013

About tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 175819013) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 175819013
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H41N3O7/c1-18(28-24(33)36-26(5,6)7)21(30)29-20(22(31)35-25(2,3)4)15-11-12-16-27-23(32)34-17-19-13-9-8-10-14-19/h8-10,13-14,18,20H,11-12,15-17H2,1-7H3,(H,27,32)(H,28,33)(H,29,30)/t18-,20-/m0/s1
• InChIKey: ITXJMSPSJQYMLV-ICSRJNTNSA-N
• XLogP: 3.82
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 175819013) is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is ITXJMSPSJQYMLV-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-18(28-24(33)36-26(5,6)7)21(30)29-20(22(31)35-25(2,3)4)15-11-12-16-27-23(32)34-17-19-13-9-8-10-14-19/h8-10,13-14,18,20H,11-12,15-17H2,1-7H3,(H,27,32)(H,28,33)(H,29,30)/t18-,20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 507.63 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 175819013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).