2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid

C23H38N4O11S — CID 175335290

About 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid

2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid (PubChem CID 175335290) has the molecular formula C23H38N4O11S and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid
• PubChem CID: 175335290
• Molecular Formula: C23H38N4O11S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.23
• IUPAC Name: 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid
• SMILES: C=CCOC(=O)CCN(CCC(=O)NC(C(=O)NC(C)C(=O)O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O
• InChI: InChI=1S/C23H38N4O11S/c1-5-13-38-20(31)9-12-27(19(30)7-6-17(28)24-10-14-39(35,36)37)11-8-18(29)26-21(15(2)3)22(32)25-16(4)23(33)34/h5,15-16,21H,1,6-14H2,2-4H3,(H,24,28)(H,25,32)(H,26,29)(H,33,34)(H,35,36,37)
• InChIKey: RNXOBFQSKCBXAY-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 225.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid?

The IUPAC name of 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid (CID 175335290) is 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid is C=CCOC(=O)CCN(CCC(=O)NC(C(=O)NC(C)C(=O)O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O.

What is the InChIKey of 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid?

The InChIKey is RNXOBFQSKCBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O11S/c1-5-13-38-20(31)9-12-27(19(30)7-6-17(28)24-10-14-39(35,36)37)11-8-18(29)26-21(15(2)3)22(32)25-16(4)23(33)34/h5,15-16,21H,1,6-14H2,2-4H3,(H,24,28)(H,25,32)(H,26,29)(H,33,34)(H,35,36,37).

What are the key properties of 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid?

2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid has a molecular weight of 578.64 g/mol, XLogP of -1.16, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 175335290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).