methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate

C7H9N3O5 — CID 18611681

IUPACmethyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate
SMILESCOC(=O)/C(NC=O)=C(\NC=O)C(N)=O
InChIInChI=1S/C7H9N3O5/c1-15-7(14)5(10-3-12)4(6(8)13)9-2-11/h2-3H,1H3,(H2,8,13)(H,9,11)(H,10,12)/b5-4+
InChIKeyYWTIQAVDDWCBEY-SNAWJCMRSA-N
MW215.17 g/mol
LogP-2.65
Rot. Bonds6

About methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate

methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate (PubChem CID 18611681) has the molecular formula C7H9N3O5 and a molecular weight of 215.17 g/mol. Its IUPAC name is methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate
PubChem CID18611681
Molecular FormulaC7H9N3O5
Molecular Weight215.17 g/mol
Exact Mass215.05
IUPAC Namemethyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate
SMILESCOC(=O)/C(NC=O)=C(\NC=O)C(N)=O
InChIInChI=1S/C7H9N3O5/c1-15-7(14)5(10-3-12)4(6(8)13)9-2-11/h2-3H,1H3,(H2,8,13)(H,9,11)(H,10,12)/b5-4+
InChIKeyYWTIQAVDDWCBEY-SNAWJCMRSA-N
XLogP-2.65
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate
CID 46217578
methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate
CID 163835027
methyl (E)-2-aminobut-2-enoate
CID 19894054
dimethyl oxalate
CID 11120
N-carbamoylformamide;hydrate
CID 174813959
dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198
methyl 3-amino-2-methanethioylbut-2-enoate
CID 130936219
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
methyl (Z)-2-formamidohex-2-enoate
CID 11571868
dimethyl oxalate;hydrochloride
CID 172754902
methyl (2R)-2-formamidopropanoate
CID 11651157

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate (CID 18611681) is methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate is COC(=O)/C(NC=O)=C(\NC=O)C(N)=O.
What is the InChIKey of methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate?
The InChIKey is YWTIQAVDDWCBEY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H9N3O5/c1-15-7(14)5(10-3-12)4(6(8)13)9-2-11/h2-3H,1H3,(H2,8,13)(H,9,11)(H,10,12)/b5-4+.
What are the key properties of methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate?
methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate has a molecular weight of 215.17 g/mol, XLogP of -2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-amino-2,3-diformamido-4-oxobut-2-enoate is sourced from PubChem (CID 18611681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).