4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid

C12H15NO12 — CID 174613181

IUPAC4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)OC(=O)CC(O)C(=O)O)C(=O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C12H15NO12/c13-4(12(23)25-9(18)3-6(15)11(21)22)1-7(16)24-8(17)2-5(14)10(19)20/h4-6,14-15H,1-3,13H2,(H,19,20)(H,21,22)/t4-,5?,6?/m0/s1
InChIKeyMCVWTQNYGBJFFQ-KXGSVCODSA-N
MW365.25 g/mol
LogP-3.49
Rot. Bonds9

About 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid

4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 174613181) has the molecular formula C12H15NO12 and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID174613181
Molecular FormulaC12H15NO12
Molecular Weight365.25 g/mol
Exact Mass365.06
IUPAC Name4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)OC(=O)CC(O)C(=O)O)C(=O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C12H15NO12/c13-4(12(23)25-9(18)3-6(15)11(21)22)1-7(16)24-8(17)2-5(14)10(19)20/h4-6,14-15H,1-3,13H2,(H,19,20)(H,21,22)/t4-,5?,6?/m0/s1
InChIKeyMCVWTQNYGBJFFQ-KXGSVCODSA-N
XLogP-3.49
TPSA227.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.25
LogP ≤ 5-3.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
CID 87196678
bis(2-chloroacetyl) (2S)-2-aminobutanedioate
CID 57149037
4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
CID 66562269
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
diacetyl (2S)-2-aminobutanedioate
CID 57235306
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
CID 174779191

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid (CID 174613181) is 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid is N[C@@H](CC(=O)OC(=O)CC(O)C(=O)O)C(=O)OC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is MCVWTQNYGBJFFQ-KXGSVCODSA-N. The full InChI is InChI=1S/C12H15NO12/c13-4(12(23)25-9(18)3-6(15)11(21)22)1-7(16)24-8(17)2-5(14)10(19)20/h4-6,14-15H,1-3,13H2,(H,19,20)(H,21,22)/t4-,5?,6?/m0/s1.
What are the key properties of 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 365.25 g/mol, XLogP of -3.49, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 174613181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).