(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid

C16H17NO11 — CID 142491947

IUPAC(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCN(CCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C16H17NO11/c18-11(1-2-12(19)20)17(7-9-27-15(25)5-3-13(21)22)8-10-28-16(26)6-4-14(23)24/h1-6H,7-10H2,(H,19,20)(H,21,22)(H,23,24)/b2-1+,5-3+,6-4+
InChIKeyGOTMQRKYTRFLPJ-CRQXNEITSA-N
MW399.31 g/mol
LogP-1.18
Rot. Bonds12

About (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 142491947) has the molecular formula C16H17NO11 and a molecular weight of 399.31 g/mol. Its IUPAC name is (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid
PubChem CID142491947
Molecular FormulaC16H17NO11
Molecular Weight399.31 g/mol
Exact Mass399.08
IUPAC Name(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCN(CCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C16H17NO11/c18-11(1-2-12(19)20)17(7-9-27-15(25)5-3-13(21)22)8-10-28-16(26)6-4-14(23)24/h1-6H,7-10H2,(H,19,20)(H,21,22)(H,23,24)/b2-1+,5-3+,6-4+
InChIKeyGOTMQRKYTRFLPJ-CRQXNEITSA-N
XLogP-1.18
TPSA184.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(Morpholin-4-yl)-4-oxobut-2-enoic acid
CID 676533
4-Morpholin-4-yl-4-oxobut-2-enoic acid
CID 229046
(Z)-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 1678756
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)ethyl acrylate
CID 18718363
(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid
CID 18730713
(E)-4-[2-(diethylamino)ethoxy]-4-oxobut-2-enoic acid
CID 21845111
4-[2-(Diethylamino)ethoxy]-4-oxobut-2-enoic acid
CID 53727426
4-[2-[2-(3-Carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid
CID 54294335
bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate
CID 58630934
(2E)-3-{[(N,N-Diethylcarbamoyl)methyl]oxycarbonyl}prop-2-enoic acid
CID 59202053
(Z)-4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-oxobut-2-enoic acid
CID 60072258
4-[Bis(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 71328633

Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid (CID 142491947) is (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCCN(CCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is GOTMQRKYTRFLPJ-CRQXNEITSA-N. The full InChI is InChI=1S/C16H17NO11/c18-11(1-2-12(19)20)17(7-9-27-15(25)5-3-13(21)22)8-10-28-16(26)6-4-14(23)24/h1-6H,7-10H2,(H,19,20)(H,21,22)(H,23,24)/b2-1+,5-3+,6-4+.
What are the key properties of (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 399.31 g/mol, XLogP of -1.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 142491947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).