4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid

C21H32N2O11 — CID 54584140

IUPAC4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)OC[C@H](CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O7.C6H8O4/c1-5-22-12(19)6-7-13(20)23-9-10(8-11(16)18)17-14(21)24-15(2,3)4;1-2-10-6(9)4-3-5(7)8/h6-7,10H,5,8-9H2,1-4H3,(H2,16,18)(H,17,21);3-4H,2H2,1H3,(H,7,8)/b7-6+;4-3+/t10-;/m0./s1
InChIKeyAGFVVHVFBVUBCY-CGFMTBAISA-N
MW488.49 g/mol
LogP0.61
Rot. Bonds11

About 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid

4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 54584140) has the molecular formula C21H32N2O11 and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID54584140
Molecular FormulaC21H32N2O11
Molecular Weight488.49 g/mol
Exact Mass488.20
IUPAC Name4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)OC[C@H](CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O7.C6H8O4/c1-5-22-12(19)6-7-13(20)23-9-10(8-11(16)18)17-14(21)24-15(2,3)4;1-2-10-6(9)4-3-5(7)8/h6-7,10H,5,8-9H2,1-4H3,(H2,16,18)(H,17,21);3-4H,2H2,1H3,(H,7,8)/b7-6+;4-3+/t10-;/m0./s1
InChIKeyAGFVVHVFBVUBCY-CGFMTBAISA-N
XLogP0.61
TPSA197.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 11784266
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid (CID 54584140) is 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)OC[C@H](CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is AGFVVHVFBVUBCY-CGFMTBAISA-N. The full InChI is InChI=1S/C15H24N2O7.C6H8O4/c1-5-22-12(19)6-7-13(20)23-9-10(8-11(16)18)17-14(21)24-15(2,3)4;1-2-10-6(9)4-3-5(7)8/h6-7,10H,5,8-9H2,1-4H3,(H2,16,18)(H,17,21);3-4H,2H2,1H3,(H,7,8)/b7-6+;4-3+/t10-;/m0./s1.
What are the key properties of 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid?
4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 488.49 g/mol, XLogP of 0.61, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54584140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).