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

C17H26N2O7 — CID 18730698

IUPAC(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2O7/c1-3-4-10-19(11-9-18-14(20)5-6-15(21)22)12-13(2)26-17(25)8-7-16(23)24/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/b6-5+,8-7+
InChIKeyXKDMTAVIKRXVFJ-BSWSSELBSA-N
MW370.40 g/mol
LogP0.42
Rot. Bonds13

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

(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 18730698) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID18730698
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2O7/c1-3-4-10-19(11-9-18-14(20)5-6-15(21)22)12-13(2)26-17(25)8-7-16(23)24/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/b6-5+,8-7+
InChIKeyXKDMTAVIKRXVFJ-BSWSSELBSA-N
XLogP0.42
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid (CID 18730698) is (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)/C=C/C(=O)O)CC(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is XKDMTAVIKRXVFJ-BSWSSELBSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-3-4-10-19(11-9-18-14(20)5-6-15(21)22)12-13(2)26-17(25)8-7-16(23)24/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/b6-5+,8-7+.
What are the key properties of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 370.40 g/mol, XLogP of 0.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).