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

C20H30N2O8 — CID 18730720

IUPAC(E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)CCCCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C20H30N2O8/c1-2-3-13-22(17(24)8-9-18(25)26)14-12-21-16(23)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+
InChIKeyOYUMUXNGSFFZFO-BNFZFUHLSA-N
MW426.47 g/mol
LogP1.12
Rot. Bonds16

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

(E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 18730720) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID18730720
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name(E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)CCCCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C20H30N2O8/c1-2-3-13-22(17(24)8-9-18(25)26)14-12-21-16(23)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+
InChIKeyOYUMUXNGSFFZFO-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid (CID 18730720) is (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)CCCCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OYUMUXNGSFFZFO-BNFZFUHLSA-N. The full InChI is InChI=1S/C20H30N2O8/c1-2-3-13-22(17(24)8-9-18(25)26)14-12-21-16(23)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-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-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-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoylamino]ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).