(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid

C30H34N4O4 — CID 142661160

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid (PubChem CID 142661160) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid
• PubChem CID: 142661160
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid
• SMILES: CN1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H34N4O4/c1-29(2,3)38-28(37)31-25(27(35)36)20-26-32-34(21-33(26)4)30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25H,20-21H2,1-4H3,(H,31,37)(H,35,36)/t25-/m0/s1
• InChIKey: TZYQACVQDYYDJJ-VWLOTQADSA-N
• XLogP: 4.86
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid (CID 142661160) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid is CN1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid?

The InChIKey is TZYQACVQDYYDJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-29(2,3)38-28(37)31-25(27(35)36)20-26-32-34(21-33(26)4)30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25H,20-21H2,1-4H3,(H,31,37)(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-2-trityl-3H-1,2,4-triazol-5-yl)propanoic acid is sourced from PubChem (CID 142661160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).