4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid

C12H18N2O4 — CID 157315369

IUPAC4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C12H18N2O4/c15-10(5-6-12(17)18)13-7-9-14-8-3-1-2-4-11(14)16/h5-6H,1-4,7-9H2,(H,13,15)(H,17,18)
InChIKeyKLXKXJGAYYHVNY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.15
Rot. Bonds5

About 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid

4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid (PubChem CID 157315369) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
PubChem CID157315369
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C12H18N2O4/c15-10(5-6-12(17)18)13-7-9-14-8-3-1-2-4-11(14)16/h5-6H,1-4,7-9H2,(H,13,15)(H,17,18)
InChIKeyKLXKXJGAYYHVNY-UHFFFAOYSA-N
XLogP0.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,5-dioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pent-2-enamide
CID 145315268
methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate
CID 145314582
(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid
CID 142474411
N-[2-(2-oxopiperidin-1-yl)ethyl]propanamide
CID 110722707
(Z)-4,4-dihydroxy-N-[6-(2-oxopyrrolidin-1-yl)hexyl]but-2-enamide
CID 135235066
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 166506421
2-methyl-N-[6-(2-oxoazepan-1-yl)hexyl]prop-2-enamide;1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate;2-methyl-N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide;6-(2-oxoazepan-1-yl)hexyl 2-methylprop-2-enoate;N-[6-(2-oxoazepan-1-yl)hexyl]prop-2-enamide;6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]but-2-enoic acid;4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoic acid;N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide
CID 159103791
2-(4-bromophenyl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
CID 39515430
acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 145315243
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
N-[2-(2-oxoazepan-1-yl)ethyl]furan-3-carboxamide
CID 39514014

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid (CID 157315369) is 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid is O=C(O)C=CC(=O)NCCN1CCCCCC1=O.
What is the InChIKey of 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid?
The InChIKey is KLXKXJGAYYHVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-10(5-6-12(17)18)13-7-9-14-8-3-1-2-4-11(14)16/h5-6H,1-4,7-9H2,(H,13,15)(H,17,18).
What are the key properties of 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid?
4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 157315369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).