methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate

C27H43N3O8 — CID 170537255

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate (PubChem CID 170537255) has the molecular formula C27H43N3O8 and a molecular weight of 537.65 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
• PubChem CID: 170537255
• Molecular Formula: C27H43N3O8
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.31
• IUPAC Name: methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
• SMILES: COC(=O)[C@H](CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H43N3O8/c1-18-14-15-28-20(17-18)29(22(32)36-25(2,3)4)16-12-13-19(21(31)35-11)30(23(33)37-26(5,6)7)24(34)38-27(8,9)10/h14-15,17,19H,12-13,16H2,1-11H3/t19-/m0/s1
• InChIKey: SMWRFOGGBWWIES-IBGZPJMESA-N
• XLogP: 5.63
• TPSA: 124.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate?

The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate (CID 170537255) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate.

What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate?

The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate is COC(=O)[C@H](CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate?

The InChIKey is SMWRFOGGBWWIES-IBGZPJMESA-N. The full InChI is InChI=1S/C27H43N3O8/c1-18-14-15-28-20(17-18)29(22(32)36-25(2,3)4)16-12-13-19(21(31)35-11)30(23(33)37-26(5,6)7)24(34)38-27(8,9)10/h14-15,17,19H,12-13,16H2,1-11H3/t19-/m0/s1.

What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate?

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate has a molecular weight of 537.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate is sourced from PubChem (CID 170537255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).