(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid

C10H13NO9 — CID 22838487

IUPAC(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C10H13NO9/c11-3(1-5(14)15)9(17)20-8-6(16)10(18)19-7(8)4(13)2-12/h3-4,7,12-13,16H,1-2,11H2,(H,14,15)/t3-,4-,7+/m0/s1
InChIKeyZLLHPMOMLQKLQF-VJJSXZLQSA-N
MW291.21 g/mol
LogP-2.62
Rot. Bonds6

About (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 22838487) has the molecular formula C10H13NO9 and a molecular weight of 291.21 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
PubChem CID22838487
Molecular FormulaC10H13NO9
Molecular Weight291.21 g/mol
Exact Mass291.06
IUPAC Name(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C10H13NO9/c11-3(1-5(14)15)9(17)20-8-6(16)10(18)19-7(8)4(13)2-12/h3-4,7,12-13,16H,1-2,11H2,(H,14,15)/t3-,4-,7+/m0/s1
InChIKeyZLLHPMOMLQKLQF-VJJSXZLQSA-N
XLogP-2.62
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid (CID 22838487) is (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is ZLLHPMOMLQKLQF-VJJSXZLQSA-N. The full InChI is InChI=1S/C10H13NO9/c11-3(1-5(14)15)9(17)20-8-6(16)10(18)19-7(8)4(13)2-12/h3-4,7,12-13,16H,1-2,11H2,(H,14,15)/t3-,4-,7+/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 291.21 g/mol, XLogP of -2.62, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 22838487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).