1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate

C13H20N2O5 — CID 87754057

IUPAC1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate
SMILESCC(C)[C@H](N)C(=O)OC(=O)/C=C/C(=O)ON1CCCC1
InChIInChI=1S/C13H20N2O5/c1-9(2)12(14)13(18)19-10(16)5-6-11(17)20-15-7-3-4-8-15/h5-6,9,12H,3-4,7-8,14H2,1-2H3/b6-5+/t12-/m0/s1
InChIKeyRRWQKRNGXFFSIG-FYJFLYSWSA-N
MW284.31 g/mol
LogP0.15
Rot. Bonds5

About 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate

1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate (PubChem CID 87754057) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate
PubChem CID87754057
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate
SMILESCC(C)[C@H](N)C(=O)OC(=O)/C=C/C(=O)ON1CCCC1
InChIInChI=1S/C13H20N2O5/c1-9(2)12(14)13(18)19-10(16)5-6-11(17)20-15-7-3-4-8-15/h5-6,9,12H,3-4,7-8,14H2,1-2H3/b6-5+/t12-/m0/s1
InChIKeyRRWQKRNGXFFSIG-FYJFLYSWSA-N
XLogP0.15
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate with MolForge

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Related Compounds

dipyrrolidin-1-yl (E)-but-2-enedioate
CID 68896347
4-oxo-4-piperidin-1-yloxybut-2-enoic acid
CID 54120828
bis(2-aminopropanoyl) (Z)-but-2-enedioate
CID 90107936
1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate
CID 174251558
[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate
CID 87070196
piperidin-1-yl (E)-3-phenylprop-2-enoate
CID 135365277
1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 88748317
4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 90254355
azepan-1-yl acetate
CID 67537261
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
(2S)-2-amino-1-cyclopropyl-3-methylbutan-1-one
CID 59677798

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate (CID 87754057) is 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate is CC(C)[C@H](N)C(=O)OC(=O)/C=C/C(=O)ON1CCCC1.
What is the InChIKey of 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate?
The InChIKey is RRWQKRNGXFFSIG-FYJFLYSWSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-9(2)12(14)13(18)19-10(16)5-6-11(17)20-15-7-3-4-8-15/h5-6,9,12H,3-4,7-8,14H2,1-2H3/b6-5+/t12-/m0/s1.
What are the key properties of 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate?
1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate has a molecular weight of 284.31 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate is sourced from PubChem (CID 87754057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).