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

C32H43N3O10 — CID 10865108

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

2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 10865108) has the molecular formula C32H43N3O10 and a molecular weight of 629.71 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• PubChem CID: 10865108
• Molecular Formula: C32H43N3O10
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.29
• IUPAC Name: 2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H43N3O10/c1-6-7-8-17-33-27(36)24(18-21-11-15-23(16-12-21)44-26(29(38)39)30(40)41)34-28(37)25(35-31(42)45-32(2,3)4)19-20-9-13-22(43-5)14-10-20/h9-16,24-26H,6-8,17-19H2,1-5H3,(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,40,41)/t24-,25-/m0/s1
• InChIKey: UAIBALKKMJGUMP-DQEYMECFSA-N
• XLogP: 3.08
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The IUPAC name of 2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 10865108) is 2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

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

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

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

The InChIKey is UAIBALKKMJGUMP-DQEYMECFSA-N. The full InChI is InChI=1S/C32H43N3O10/c1-6-7-8-17-33-27(36)24(18-21-11-15-23(16-12-21)44-26(29(38)39)30(40)41)34-28(37)25(35-31(42)45-32(2,3)4)19-20-9-13-22(43-5)14-10-20/h9-16,24-26H,6-8,17-19H2,1-5H3,(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,40,41)/t24-,25-/m0/s1.

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

2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 629.71 g/mol, XLogP of 3.08, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 10865108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).