methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate

C28H39N3O7 — CID 59665383

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate (PubChem CID 59665383) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
• PubChem CID: 59665383
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39N3O7/c1-27(2,3)37-25(33)30-22(24(32)35-7)19-20-12-14-21(15-13-20)36-18-10-17-31(23-11-8-9-16-29-23)26(34)38-28(4,5)6/h8-9,11-16,22H,10,17-19H2,1-7H3,(H,30,33)/t22-/m0/s1
• InChIKey: OVGWCBINNMWBJD-QFIPXVFZSA-N
• XLogP: 4.90
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate (CID 59665383) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate?

The InChIKey is OVGWCBINNMWBJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-27(2,3)37-25(33)30-22(24(32)35-7)19-20-12-14-21(15-13-20)36-18-10-17-31(23-11-8-9-16-29-23)26(34)38-28(4,5)6/h8-9,11-16,22H,10,17-19H2,1-7H3,(H,30,33)/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate has a molecular weight of 529.63 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate is sourced from PubChem (CID 59665383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).