(Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid

C12H14N2O10 — CID 139064260

IUPAC(Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC(=O)O.O=C(O)/C=C\C(=O)NCC(=O)O
InChIInChI=1S/2C6H7NO5/c2*8-4(1-2-5(9)10)7-3-6(11)12/h2*1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2*2-1-
InChIKeyZHJZXDGDFYLEAN-TZKOHIRVSA-N
MW346.25 g/mol
LogP-2.34
Rot. Bonds8

About (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid

(Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid (PubChem CID 139064260) has the molecular formula C12H14N2O10 and a molecular weight of 346.25 g/mol. Its IUPAC name is (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid
PubChem CID139064260
Molecular FormulaC12H14N2O10
Molecular Weight346.25 g/mol
Exact Mass346.06
IUPAC Name(Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC(=O)O.O=C(O)/C=C\C(=O)NCC(=O)O
InChIInChI=1S/2C6H7NO5/c2*8-4(1-2-5(9)10)7-3-6(11)12/h2*1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2*2-1-
InChIKeyZHJZXDGDFYLEAN-TZKOHIRVSA-N
XLogP-2.34
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 5-2.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Ethylenebis(maleamic Acid)
CID 11107943
(E)-4-[[(1S)-1-carboxyethyl]amino]-4-oxobut-2-enoic acid
CID 12010747
N,N'-Trimethylenedimaleamic acid
CID 5381201
3-[2-(3-Carboxyprop-2-enoylamino)ethylcarbamoyl]prop-2-enoic acid
CID 6072570
N-(2-Hydroxyethyl)maleamic acid
CID 5356394
(Z)-4-((2-Hydroxyethyl)amino)-4-oxobut-2-enoic acid
CID 244792
Maleoylglycine
CID 100915606
(E)-4-((4-Aminobutyl)amino)-4-oxobut-2-enoic acid
CID 60940617
CID 240623
CID 240623
(Z)-4-((Carboxymethyl)amino)-4-oxobut-2-enoic acid
CID 1880135
Fumaryldi-glycin
CID 91619288
Fumaryldialanin
CID 129641676

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid (CID 139064260) is (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCC(=O)O.O=C(O)/C=C\C(=O)NCC(=O)O.
What is the InChIKey of (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid?
The InChIKey is ZHJZXDGDFYLEAN-TZKOHIRVSA-N. The full InChI is InChI=1S/2C6H7NO5/c2*8-4(1-2-5(9)10)7-3-6(11)12/h2*1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2*2-1-.
What are the key properties of (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid?
(Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid has a molecular weight of 346.25 g/mol, XLogP of -2.34, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(carboxymethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139064260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).