methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate

C22H35N3O5 — CID 142583385

About methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate

methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate (PubChem CID 142583385) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate
• PubChem CID: 142583385
• Molecular Formula: C22H35N3O5
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.26
• IUPAC Name: methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(=O)OC
• InChI: InChI=1S/C22H35N3O5/c1-8-16(3)19(20(27)29-7)24-18(26)10-9-13-25(21(28)30-22(4,5)6)17-14-15(2)11-12-23-17/h11-12,14,16,19H,8-10,13H2,1-7H3,(H,24,26)/t16-,19-/m0/s1
• InChIKey: HYVSITBWANVXGA-LPHOPBHVSA-N
• XLogP: 3.62
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate?

The IUPAC name of methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate (CID 142583385) is methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate.

What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate?

The canonical SMILES for methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate is CC[C@H](C)[C@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(=O)OC.

What is the InChIKey of methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate?

The InChIKey is HYVSITBWANVXGA-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-8-16(3)19(20(27)29-7)24-18(26)10-9-13-25(21(28)30-22(4,5)6)17-14-15(2)11-12-23-17/h11-12,14,16,19H,8-10,13H2,1-7H3,(H,24,26)/t16-,19-/m0/s1.

What are the key properties of methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate?

methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate has a molecular weight of 421.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate is sourced from PubChem (CID 142583385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).