2-amino-3-benzoyloxybutanedioic acid

C11H11NO6 — CID 10198923

IUPAC2-amino-3-benzoyloxybutanedioic acid
SMILESNC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO6/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8H,12H2,(H,13,14)(H,15,16)
InChIKeyGKPSRQNLWLOPOZ-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.29
Rot. Bonds5

About 2-amino-3-benzoyloxybutanedioic acid

2-amino-3-benzoyloxybutanedioic acid (PubChem CID 10198923) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-amino-3-benzoyloxybutanedioic acid.

Molecular Properties

Compound Name2-amino-3-benzoyloxybutanedioic acid
PubChem CID10198923
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-amino-3-benzoyloxybutanedioic acid
SMILESNC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO6/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8H,12H2,(H,13,14)(H,15,16)
InChIKeyGKPSRQNLWLOPOZ-UHFFFAOYSA-N
XLogP-0.29
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
2-benzoyloxy-2-chloroacetic acid
CID 173354746

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzoyloxybutanedioic acid?
The IUPAC name of 2-amino-3-benzoyloxybutanedioic acid (CID 10198923) is 2-amino-3-benzoyloxybutanedioic acid.
What is the SMILES notation for 2-amino-3-benzoyloxybutanedioic acid?
The canonical SMILES for 2-amino-3-benzoyloxybutanedioic acid is NC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-benzoyloxybutanedioic acid?
The InChIKey is GKPSRQNLWLOPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8H,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-3-benzoyloxybutanedioic acid?
2-amino-3-benzoyloxybutanedioic acid has a molecular weight of 253.21 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzoyloxybutanedioic acid is sourced from PubChem (CID 10198923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).