2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C25H39N3O9 — CID 175821789

About 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175821789) has the molecular formula C25H39N3O9 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 175821789
• Molecular Formula: C25H39N3O9
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.27
• IUPAC Name: 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CCCCC(NC(=O)OC(C)(C)C)(NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H39N3O9/c1-8-9-12-25(20(32)33,28-22(35)37-24(5,6)7)27-19(31)16(26-21(34)36-23(2,3)4)13-15-10-11-17(29)18(30)14-15/h10-11,14,16,29-30H,8-9,12-13H2,1-7H3,(H,26,34)(H,27,31)(H,28,35)(H,32,33)/t16-,25?/m0/s1
• InChIKey: ACWYVHGQBIGGRV-YPHZTSLFSA-N
• XLogP: 3.15
• TPSA: 183.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175821789) is 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCCCC(NC(=O)OC(C)(C)C)(NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is ACWYVHGQBIGGRV-YPHZTSLFSA-N. The full InChI is InChI=1S/C25H39N3O9/c1-8-9-12-25(20(32)33,28-22(35)37-24(5,6)7)27-19(31)16(26-21(34)36-23(2,3)4)13-15-10-11-17(29)18(30)14-15/h10-11,14,16,29-30H,8-9,12-13H2,1-7H3,(H,26,34)(H,27,31)(H,28,35)(H,32,33)/t16-,25?/m0/s1.

What are the key properties of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 525.60 g/mol, XLogP of 3.15, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175821789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).