tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate

C32H44N4O8 — CID 18051005

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18051005) has the molecular formula C32H44N4O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18051005
• Molecular Formula: C32H44N4O8
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.32
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N(CCO)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C32H44N4O8/c1-31(2,3)43-29(41)24(19-21-13-9-7-10-14-21)34-27(39)26(22-15-11-8-12-16-22)36(17-18-37)28(40)23(20-25(33)38)35-30(42)44-32(4,5)6/h7-16,23-24,26,37H,17-20H2,1-6H3,(H2,33,38)(H,34,39)(H,35,42)
• InChIKey: BXVYJCFQMMGUPM-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18051005) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N(CCO)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The InChIKey is BXVYJCFQMMGUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O8/c1-31(2,3)43-29(41)24(19-21-13-9-7-10-14-21)34-27(39)26(22-15-11-8-12-16-22)36(17-18-37)28(40)23(20-25(33)38)35-30(42)44-32(4,5)6/h7-16,23-24,26,37H,17-20H2,1-6H3,(H2,33,38)(H,34,39)(H,35,42).

What are the key properties of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 612.72 g/mol, XLogP of 2.39, 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]-(2-hydroxyethyl)amino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18051005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).