2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

C31H41N3O9 — CID 18476946

About 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 18476946) has the molecular formula C31H41N3O9 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• PubChem CID: 18476946
• Molecular Formula: C31H41N3O9
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.28
• IUPAC Name: 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41N3O9/c1-5-6-10-17-32-26(35)23(19-21-13-15-22(16-14-21)42-25(28(37)38)29(39)40)33-27(36)24(18-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-16,23-25H,5-6,10,17-19H2,1-4H3,(H,32,35)(H,33,36)(H,34,41)(H,37,38)(H,39,40)
• InChIKey: JOEKHKWIRSFSGG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 180.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The IUPAC name of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 18476946) is 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

What is the SMILES notation for 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The canonical SMILES for 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The InChIKey is JOEKHKWIRSFSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O9/c1-5-6-10-17-32-26(35)23(19-21-13-15-22(16-14-21)42-25(28(37)38)29(39)40)33-27(36)24(18-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-16,23-25H,5-6,10,17-19H2,1-4H3,(H,32,35)(H,33,36)(H,34,41)(H,37,38)(H,39,40).

What are the key properties of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 599.68 g/mol, XLogP of 3.07, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 18476946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).