(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid

C19H21NO6 — CID 11963701

About (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid (PubChem CID 11963701) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
• PubChem CID: 11963701
• Molecular Formula: C19H21NO6
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.14
• IUPAC Name: (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
• SMILES: Cc1c(O[C@H](C)C(=O)N[C@@H](C)C(=O)O)ccc2c3c(c(=O)oc12)CCC3
• InChI: InChI=1S/C19H21NO6/c1-9-15(25-11(3)17(21)20-10(2)18(22)23)8-7-13-12-5-4-6-14(12)19(24)26-16(9)13/h7-8,10-11H,4-6H2,1-3H3,(H,20,21)(H,22,23)/t10-,11+/m0/s1
• InChIKey: CKPHTRBRGOEUAU-WDEREUQCSA-N
• XLogP: 1.95
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid (CID 11963701) is (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid is Cc1c(O[C@H](C)C(=O)N[C@@H](C)C(=O)O)ccc2c3c(c(=O)oc12)CCC3.

What is the InChIKey of (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid?

The InChIKey is CKPHTRBRGOEUAU-WDEREUQCSA-N. The full InChI is InChI=1S/C19H21NO6/c1-9-15(25-11(3)17(21)20-10(2)18(22)23)8-7-13-12-5-4-6-14(12)19(24)26-16(9)13/h7-8,10-11H,4-6H2,1-3H3,(H,20,21)(H,22,23)/t10-,11+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid?

(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid has a molecular weight of 359.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 11963701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).