(2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid

C14H16N2O5 — CID 175093460

IUPAC(2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid
SMILESCC1(C)C(=O)C(C(=O)C[C@H](N)C(=O)O)=C(O)c2cccn21
InChIInChI=1S/C14H16N2O5/c1-14(2)12(19)10(9(17)6-7(15)13(20)21)11(18)8-4-3-5-16(8)14/h3-5,7,18H,6,15H2,1-2H3,(H,20,21)/t7-/m0/s1
InChIKeyMMQBABPNTDDZLD-ZETCQYMHSA-N
MW292.29 g/mol
LogP0.45
Rot. Bonds4

About (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid (PubChem CID 175093460) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid
PubChem CID175093460
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid
SMILESCC1(C)C(=O)C(C(=O)C[C@H](N)C(=O)O)=C(O)c2cccn21
InChIInChI=1S/C14H16N2O5/c1-14(2)12(19)10(9(17)6-7(15)13(20)21)11(18)8-4-3-5-16(8)14/h3-5,7,18H,6,15H2,1-2H3,(H,20,21)/t7-/m0/s1
InChIKeyMMQBABPNTDDZLD-ZETCQYMHSA-N
XLogP0.45
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid (CID 175093460) is (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid is CC1(C)C(=O)C(C(=O)C[C@H](N)C(=O)O)=C(O)c2cccn21.
What is the InChIKey of (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid?
The InChIKey is MMQBABPNTDDZLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-14(2)12(19)10(9(17)6-7(15)13(20)21)11(18)8-4-3-5-16(8)14/h3-5,7,18H,6,15H2,1-2H3,(H,20,21)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(8-hydroxy-5,5-dimethyl-6-oxoindolizin-7-yl)-4-oxobutanoic acid is sourced from PubChem (CID 175093460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).