(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid

C16H28N2O5 — CID 18730702

IUPAC(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCCCCO
InChIInChI=1S/C16H28N2O5/c1-2-3-11-18(15(21)7-5-4-6-13-19)12-10-17-14(20)8-9-16(22)23/h8-9,19H,2-7,10-13H2,1H3,(H,17,20)(H,22,23)/b9-8+
InChIKeyNZBXVXWDXSTYCK-CMDGGOBGSA-N
MW328.41 g/mol
LogP0.92
Rot. Bonds13

About (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 18730702) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID18730702
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCCCCO
InChIInChI=1S/C16H28N2O5/c1-2-3-11-18(15(21)7-5-4-6-13-19)12-10-17-14(20)8-9-16(22)23/h8-9,19H,2-7,10-13H2,1H3,(H,17,20)(H,22,23)/b9-8+
InChIKeyNZBXVXWDXSTYCK-CMDGGOBGSA-N
XLogP0.92
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-6-(3-Carboxyacrylamido)hexanoic acid
CID 5384149
N-(5-Carboxypentyl)maleamic acid
CID 329056
6-Maleamidocaproic acid; N-(5-Carboxy-n-pentyl)maleamic acid
CID 5912867
(E)-4-[2-[butyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 18730700
(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
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-(dimethylamino)hexanoic acid
CID 89910546
6-[6-(2,5-Dioxopyrrol-1-yl)hexylamino]hexanoic acid
CID 90047564
6-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)hexanoic acid
CID 121320679
(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid
CID 123887792
6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid
CID 126684254
6-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid
CID 132222808

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid (CID 18730702) is (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCCCCO.
What is the InChIKey of (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is NZBXVXWDXSTYCK-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-2-3-11-18(15(21)7-5-4-6-13-19)12-10-17-14(20)8-9-16(22)23/h8-9,19H,2-7,10-13H2,1H3,(H,17,20)(H,22,23)/b9-8+.
What are the key properties of (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 328.41 g/mol, XLogP of 0.92, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[butyl(6-hydroxyhexanoyl)amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).