2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid

C8H11NO6 — CID 151100628

IUPAC2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid
SMILESCOC(=O)C(=CNCC(=O)O)C(=O)OC
InChIInChI=1S/C8H11NO6/c1-14-7(12)5(8(13)15-2)3-9-4-6(10)11/h3,9H,4H2,1-2H3,(H,10,11)
InChIKeyMOAQQWISBWLUPJ-UHFFFAOYSA-N
MW217.18 g/mol
LogP-1.11
Rot. Bonds5

About 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid

2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid (PubChem CID 151100628) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid
PubChem CID151100628
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid
SMILESCOC(=O)C(=CNCC(=O)O)C(=O)OC
InChIInChI=1S/C8H11NO6/c1-14-7(12)5(8(13)15-2)3-9-4-6(10)11/h3,9H,4H2,1-2H3,(H,10,11)
InChIKeyMOAQQWISBWLUPJ-UHFFFAOYSA-N
XLogP-1.11
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dihydroxyethenylamino)acetic acid
CID 58720984
2-[[(E)-2-methoxyethenyl]amino]acetic acid
CID 87073371
2-formamidoacetic acid
CID 170552381
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
diethyl 2-(ethylaminomethylidene)propanedioate
CID 13197984
2-formamidoacetic acid;hydrochloride
CID 174363412
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
2-(2-acetyloxyethenylamino)acetic acid
CID 152617117
dimethyl oxalate
CID 11120
(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
CID 139727571
dimethyl 2-(hydroxymethoxymethylidene)propanedioate
CID 153407032
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid?
The IUPAC name of 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid (CID 151100628) is 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid is COC(=O)C(=CNCC(=O)O)C(=O)OC.
What is the InChIKey of 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid?
The InChIKey is MOAQQWISBWLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6/c1-14-7(12)5(8(13)15-2)3-9-4-6(10)11/h3,9H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid?
2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid has a molecular weight of 217.18 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid is sourced from PubChem (CID 151100628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).