benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate

C26H35N3O5 — CID 22858686

About benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate (PubChem CID 22858686) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
• PubChem CID: 22858686
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)29(5)17-16-28(4)24(31)27-22(18-20-12-8-6-9-13-20)23(30)33-19-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3,(H,27,31)/t22-/m0/s1
• InChIKey: ZHYIQCJSEPMTOL-QFIPXVFZSA-N
• XLogP: 3.85
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate (CID 22858686) is benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?

The InChIKey is ZHYIQCJSEPMTOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)29(5)17-16-28(4)24(31)27-22(18-20-12-8-6-9-13-20)23(30)33-19-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3,(H,27,31)/t22-/m0/s1.

What are the key properties of benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 469.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22858686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).