tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C34H46N4O8 — CID 18050705

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18050705) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18050705
• Molecular Formula: C34H46N4O8
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C34H46N4O8/c1-9-17-38(30(42)24(20-27(35)40)37-32(44)46-34(6,7)8)28(23-15-16-26(39)21(2)18-23)29(41)36-25(31(43)45-33(3,4)5)19-22-13-11-10-12-14-22/h9-16,18,24-25,28,39H,1,17,19-20H2,2-8H3,(H2,35,40)(H,36,41)(H,37,44)
• InChIKey: GRWIRPVVZLSVIK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18050705) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1.

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

The InChIKey is GRWIRPVVZLSVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-9-17-38(30(42)24(20-27(35)40)37-32(44)46-34(6,7)8)28(23-15-16-26(39)21(2)18-23)29(41)36-25(31(43)45-33(3,4)5)19-22-13-11-10-12-14-22/h9-16,18,24-25,28,39H,1,17,19-20H2,2-8H3,(H2,35,40)(H,36,41)(H,37,44).

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 638.76 g/mol, XLogP of 3.59, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18050705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).