(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid

About (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid (PubChem CID 46180589) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name	(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid
PubChem CID	46180589
Molecular Formula	C23H23N3O6
Molecular Weight	437.45 g/mol
Exact Mass	437.16
IUPAC Name	(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid
SMILES	CC[C@@](O)(C(=O)N[C@H](C)C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2
InChI	InChI=1S/C23H23N3O6/c1-3-23(32,22(31)24-12(2)21(29)30)16-9-18-19-14(10-26(18)20(28)15(16)11-27)8-13-6-4-5-7-17(13)25-19/h4-9,12,27,32H,3,10-11H2,1-2H3,(H,24,31)(H,29,30)/t12-,23+/m1/s1
InChIKey	CMUQAEPGMFPQPP-SPSFWMDKSA-N
XLogP	1.10
TPSA	141.75 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid (CID 46180589) is (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid is CC[C@@](O)(C(=O)N[C@H](C)C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.

What is the InChIKey of (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid?

The InChIKey is CMUQAEPGMFPQPP-SPSFWMDKSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-3-23(32,22(31)24-12(2)21(29)30)16-9-18-19-14(10-26(18)20(28)15(16)11-27)8-13-6-4-5-7-17(13)25-19/h4-9,12,27,32H,3,10-11H2,1-2H3,(H,24,31)(H,29,30)/t12-,23+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid has a molecular weight of 437.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 46180589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).