(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid

C8H13NO4 — CID 106840396

IUPAC(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCCCO
InChIInChI=1S/C8H13NO4/c10-6-2-1-5-9-7(11)3-4-8(12)13/h3-4,10H,1-2,5-6H2,(H,9,11)(H,12,13)/b4-3+
InChIKeyGFYSUIJIYJKGLR-ONEGZZNKSA-N
MW187.19 g/mol
LogP-0.48
Rot. Bonds6

About (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid

(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid (PubChem CID 106840396) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
PubChem CID106840396
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCCCO
InChIInChI=1S/C8H13NO4/c10-6-2-1-5-9-7(11)3-4-8(12)13/h3-4,10H,1-2,5-6H2,(H,9,11)(H,12,13)/b4-3+
InChIKeyGFYSUIJIYJKGLR-ONEGZZNKSA-N
XLogP-0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
CID 101277205
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid (CID 106840396) is (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCCCO.
What is the InChIKey of (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid?
The InChIKey is GFYSUIJIYJKGLR-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO4/c10-6-2-1-5-9-7(11)3-4-8(12)13/h3-4,10H,1-2,5-6H2,(H,9,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid?
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 106840396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).