(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid

C20H30N2O8 — CID 18730700

IUPAC(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCCCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C20H30N2O8/c1-2-3-13-22(14-12-21-16(23)8-9-18(25)26)17(24)7-5-4-6-15-30-20(29)11-10-19(27)28/h8-11H,2-7,12-15H2,1H3,(H,21,23)(H,25,26)(H,27,28)/b9-8+,11-10+
InChIKeyPNENOFIDICIVAF-BNFZFUHLSA-N
MW426.47 g/mol
LogP1.12
Rot. Bonds16

About (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 18730700) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID18730700
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCCCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C20H30N2O8/c1-2-3-13-22(14-12-21-16(23)8-9-18(25)26)17(24)7-5-4-6-15-30-20(29)11-10-19(27)28/h8-11H,2-7,12-15H2,1H3,(H,21,23)(H,25,26)(H,27,28)/b9-8+,11-10+
InChIKeyPNENOFIDICIVAF-BNFZFUHLSA-N
XLogP1.12
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid
CID 18730702
(E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
CID 18730711
(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
CID 18730714
(E)-4-[6-[2-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
CID 18730716
(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid
CID 18730719
(E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
CID 18730720
(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid
CID 18730722
4-[6-[2-[2-[Butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
CID 73460994
6-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid
CID 132222808
6-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethylamino]-6-oxohexanoic acid
CID 139417671
6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoic acid
CID 146387491
6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoic acid
CID 156562690

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid (CID 18730700) is (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCCCCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is PNENOFIDICIVAF-BNFZFUHLSA-N. The full InChI is InChI=1S/C20H30N2O8/c1-2-3-13-22(14-12-21-16(23)8-9-18(25)26)17(24)7-5-4-6-15-30-20(29)11-10-19(27)28/h8-11H,2-7,12-15H2,1H3,(H,21,23)(H,25,26)(H,27,28)/b9-8+,11-10+.
What are the key properties of (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 426.47 g/mol, XLogP of 1.12, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).