2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene

C18H19NO4 — CID 70580752

IUPAC2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(O)C(N)(C(=O)O)C(=O)c1ccccc1.c1ccc2c(c1)C2
InChIInChI=1S/C11H13NO4.C7H6/c1-7(13)11(12,10(15)16)9(14)8-5-3-2-4-6-8;1-2-4-7-5-6(7)3-1/h2-7,13H,12H2,1H3,(H,15,16);1-4H,5H2
InChIKeyAFKDAGQFARCOFY-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene

2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 70580752) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID70580752
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(O)C(N)(C(=O)O)C(=O)c1ccccc1.c1ccc2c(c1)C2
InChIInChI=1S/C11H13NO4.C7H6/c1-7(13)11(12,10(15)16)9(14)8-5-3-2-4-6-8;1-2-4-7-5-6(7)3-1/h2-7,13H,12H2,1H3,(H,15,16);1-4H,5H2
InChIKeyAFKDAGQFARCOFY-UHFFFAOYSA-N
XLogP1.62
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid
CID 174999891
2-(1-fluoroethyl)-1,2,3-triphenylpropane-1,3-dione
CID 175526561
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 10513528
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
2,3-dihydroxy-4-methyl-1,2-diphenylpentan-1-one
CID 14433421
benzamide;2,3-dimethylbutane
CID 162214835
9,10-dihydroanthracene;methanamine
CID 123513741
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
(2R)-2-amino-2-(4-methylphenyl)-1,2-diphenylethanone
CID 102359954
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene (CID 70580752) is 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene is CC(O)C(N)(C(=O)O)C(=O)c1ccccc1.c1ccc2c(c1)C2.
What is the InChIKey of 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is AFKDAGQFARCOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C7H6/c1-7(13)11(12,10(15)16)9(14)8-5-3-2-4-6-8;1-2-4-7-5-6(7)3-1/h2-7,13H,12H2,1H3,(H,15,16);1-4H,5H2.
What are the key properties of 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene?
2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 313.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 70580752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).