tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C34H49N3O7S — CID 18026960

About tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18026960) has the molecular formula C34H49N3O7S and a molecular weight of 643.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18026960
• Molecular Formula: C34H49N3O7S
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.33
• IUPAC Name: tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C34H49N3O7S/c1-10-37(30(40)25(19-20-45-9)36-32(42)44-34(6,7)8)27(24-18-14-15-22(2)28(24)38)29(39)35-26(31(41)43-33(3,4)5)21-23-16-12-11-13-17-23/h11-18,25-27,38H,10,19-21H2,1-9H3,(H,35,39)(H,36,42)
• InChIKey: ITXOJRGJPIHYKI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18026960) is tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is ITXOJRGJPIHYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O7S/c1-10-37(30(40)25(19-20-45-9)36-32(42)44-34(6,7)8)27(24-18-14-15-22(2)28(24)38)29(39)35-26(31(41)43-33(3,4)5)21-23-16-12-11-13-17-23/h11-18,25-27,38H,10,19-21H2,1-9H3,(H,35,39)(H,36,42).

What are the key properties of tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 643.85 g/mol, XLogP of 5.31, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18026960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).