2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid

C23H40N2O10 — CID 54479661

About 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid

2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid (PubChem CID 54479661) has the molecular formula C23H40N2O10 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
• PubChem CID: 54479661
• Molecular Formula: C23H40N2O10
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C23H40N2O10/c1-12(2)15(24-20(30)34-22(5,6)7)18(28)32-11-14(17(26)27)33-19(29)16(13(3)4)25-21(31)35-23(8,9)10/h12-16H,11H2,1-10H3,(H,24,30)(H,25,31)(H,26,27)/t14?,15-,16-/m0/s1
• InChIKey: XOCOYEGOFUEIAH-YVZMLIKISA-N
• XLogP: 2.62
• TPSA: 166.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
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 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid?

The IUPAC name of 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid (CID 54479661) is 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid.

What is the SMILES notation for 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid?

The canonical SMILES for 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid?

The InChIKey is XOCOYEGOFUEIAH-YVZMLIKISA-N. The full InChI is InChI=1S/C23H40N2O10/c1-12(2)15(24-20(30)34-22(5,6)7)18(28)32-11-14(17(26)27)33-19(29)16(13(3)4)25-21(31)35-23(8,9)10/h12-16H,11H2,1-10H3,(H,24,30)(H,25,31)(H,26,27)/t14?,15-,16-/m0/s1.

What are the key properties of 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid?

2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid has a molecular weight of 504.58 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid is sourced from PubChem (CID 54479661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).