2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid

C12H15NO14 — CID 88800242

IUPAC2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid
SMILESN[C@@H](CC(=O)OC(C(=O)O)C(O)C(=O)O)C(=O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C12H15NO14/c13-2(12(25)27-7(11(23)24)5(16)9(19)20)1-3(14)26-6(10(21)22)4(15)8(17)18/h2,4-7,15-16H,1,13H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t2-,4?,5?,6?,7?/m0/s1
InChIKeyYQKCHHPFKWAOSH-KEMWHMBASA-N
MW397.25 g/mol
LogP-4.41
Rot. Bonds11

About 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid

2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid (PubChem CID 88800242) has the molecular formula C12H15NO14 and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid
PubChem CID88800242
Molecular FormulaC12H15NO14
Molecular Weight397.25 g/mol
Exact Mass397.05
IUPAC Name2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid
SMILESN[C@@H](CC(=O)OC(C(=O)O)C(O)C(=O)O)C(=O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C12H15NO14/c13-2(12(25)27-7(11(23)24)5(16)9(19)20)1-3(14)26-6(10(21)22)4(15)8(17)18/h2,4-7,15-16H,1,13H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t2-,4?,5?,6?,7?/m0/s1
InChIKeyYQKCHHPFKWAOSH-KEMWHMBASA-N
XLogP-4.41
TPSA268.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.25
LogP ≤ 5-4.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid?
The IUPAC name of 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid (CID 88800242) is 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid is N[C@@H](CC(=O)OC(C(=O)O)C(O)C(=O)O)C(=O)OC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid?
The InChIKey is YQKCHHPFKWAOSH-KEMWHMBASA-N. The full InChI is InChI=1S/C12H15NO14/c13-2(12(25)27-7(11(23)24)5(16)9(19)20)1-3(14)26-6(10(21)22)4(15)8(17)18/h2,4-7,15-16H,1,13H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t2-,4?,5?,6?,7?/m0/s1.
What are the key properties of 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid?
2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid has a molecular weight of 397.25 g/mol, XLogP of -4.41, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 88800242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).