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

C12H19NO6 — CID 90254355

IUPAC4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H19NO6/c1-8(2)11(13)12(16)19-7-6-18-10(15)5-4-9(14)17-3/h4-5,8,11H,6-7,13H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyVEKLYMPXNCLXLP-ZWNMCFTASA-N
MW273.29 g/mol
LogP-0.21
Rot. Bonds7

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

4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90254355) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90254355
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H19NO6/c1-8(2)11(13)12(16)19-7-6-18-10(15)5-4-9(14)17-3/h4-5,8,11H,6-7,13H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyVEKLYMPXNCLXLP-ZWNMCFTASA-N
XLogP-0.21
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
2-ethoxyethyl 2-amino-3-methylbutanoate
CID 61276999
2-(methylamino)ethyl 2-amino-3-methylbutanoate
CID 72523693
4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 46179457
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
methyl (4S)-4-aminopent-2-enoate
CID 91583994
CID 160615105
CID 160615105
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
3-iodopropyl (2R)-2-amino-3-methylbutanoate
CID 90070653

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate (CID 90254355) is 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCOC(=O)[C@@H](N)C(C)C.
What is the InChIKey of 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VEKLYMPXNCLXLP-ZWNMCFTASA-N. The full InChI is InChI=1S/C12H19NO6/c1-8(2)11(13)12(16)19-7-6-18-10(15)5-4-9(14)17-3/h4-5,8,11H,6-7,13H2,1-3H3/b5-4+/t11-/m0/s1.
What are the key properties of 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 273.29 g/mol, XLogP of -0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90254355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).