(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid

C19H24N4O8 — CID 146638016

About (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid

(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid (PubChem CID 146638016) has the molecular formula C19H24N4O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid
• PubChem CID: 146638016
• Molecular Formula: C19H24N4O8
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.16
• IUPAC Name: (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid
• SMILES: O=C(CCCN1C(=O)C=CC1O)NC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C19H24N4O8/c24-13(3-1-9-22-15(26)5-6-16(22)27)20-11-12(19(30)31)21-14(25)4-2-10-23-17(28)7-8-18(23)29/h5-8,12,15,26H,1-4,9-11H2,(H,20,24)(H,21,25)(H,30,31)/t12-,15?/m0/s1
• InChIKey: NMOWIUGMSGYZHE-SFVWDYPZSA-N
• XLogP: -2.13
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid?

The IUPAC name of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid (CID 146638016) is (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid is O=C(CCCN1C(=O)C=CC1O)NC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid?

The InChIKey is NMOWIUGMSGYZHE-SFVWDYPZSA-N. The full InChI is InChI=1S/C19H24N4O8/c24-13(3-1-9-22-15(26)5-6-16(22)27)20-11-12(19(30)31)21-14(25)4-2-10-23-17(28)7-8-18(23)29/h5-8,12,15,26H,1-4,9-11H2,(H,20,24)(H,21,25)(H,30,31)/t12-,15?/m0/s1.

What are the key properties of (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid?

(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid has a molecular weight of 436.42 g/mol, XLogP of -2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 146638016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).