2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid

C13H19NO8 — CID 122667342

IUPAC2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)NCC(=O)O
InChIInChI=1S/C13H19NO8/c1-13(2,11(19)12(20)14-6-8(15)16)7-22-10(18)5-4-9(17)21-3/h4-5,11,19H,6-7H2,1-3H3,(H,14,20)(H,15,16)/b5-4+/t11-/m0/s1
InChIKeyJLAPGTYGLFWFLE-ZWNMCFTASA-N
MW317.29 g/mol
LogP-1.15
Rot. Bonds8

About 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid

2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid (PubChem CID 122667342) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
PubChem CID122667342
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)NCC(=O)O
InChIInChI=1S/C13H19NO8/c1-13(2,11(19)12(20)14-6-8(15)16)7-22-10(18)5-4-9(17)21-3/h4-5,11,19H,6-7H2,1-3H3,(H,14,20)(H,15,16)/b5-4+/t11-/m0/s1
InChIKeyJLAPGTYGLFWFLE-ZWNMCFTASA-N
XLogP-1.15
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664298
4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664289
2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid
CID 173000955
4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492445
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664308
(E)-4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 19785755
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 54331608
4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
CID 13367346
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid (CID 122667342) is 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid is COC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid?
The InChIKey is JLAPGTYGLFWFLE-ZWNMCFTASA-N. The full InChI is InChI=1S/C13H19NO8/c1-13(2,11(19)12(20)14-6-8(15)16)7-22-10(18)5-4-9(17)21-3/h4-5,11,19H,6-7H2,1-3H3,(H,14,20)(H,15,16)/b5-4+/t11-/m0/s1.
What are the key properties of 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid?
2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid has a molecular weight of 317.29 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid is sourced from PubChem (CID 122667342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).