(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid

C17H28N2O4 — CID 142474411

IUPAC(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid
SMILESO=C(O)C/C=C\C(=O)NCCCCCCN1CCCCCC1=O
InChIInChI=1S/C17H28N2O4/c20-15(9-8-11-17(22)23)18-12-5-1-2-6-13-19-14-7-3-4-10-16(19)21/h8-9H,1-7,10-14H2,(H,18,20)(H,22,23)/b9-8-
InChIKeyYMMWNQOGQSHLIO-HJWRWDBZSA-N
MW324.42 g/mol
LogP2.10
Rot. Bonds10

About (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid

(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid (PubChem CID 142474411) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid
PubChem CID142474411
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid
SMILESO=C(O)C/C=C\C(=O)NCCCCCCN1CCCCCC1=O
InChIInChI=1S/C17H28N2O4/c20-15(9-8-11-17(22)23)18-12-5-1-2-6-13-19-14-7-3-4-10-16(19)21/h8-9H,1-7,10-14H2,(H,18,20)(H,22,23)/b9-8-
InChIKeyYMMWNQOGQSHLIO-HJWRWDBZSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid with MolForge

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Related Compounds

methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate
CID 145314582
(Z)-4,4-dihydroxy-N-[6-(2-oxopyrrolidin-1-yl)hexyl]but-2-enamide
CID 135235066
4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
CID 157315369
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
CID 139516844
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
(Z)-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pent-3-enoic acid
CID 145314565
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-undec-10-enylpiperidin-2-one
CID 23295884
1-amino-N-[3-(2-oxoazepan-1-yl)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270408
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528

Frequently Asked Questions

What is the IUPAC name of (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid?
The IUPAC name of (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid (CID 142474411) is (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid.
What is the SMILES notation for (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid?
The canonical SMILES for (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid is O=C(O)C/C=C\C(=O)NCCCCCCN1CCCCCC1=O.
What is the InChIKey of (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid?
The InChIKey is YMMWNQOGQSHLIO-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H28N2O4/c20-15(9-8-11-17(22)23)18-12-5-1-2-6-13-19-14-7-3-4-10-16(19)21/h8-9H,1-7,10-14H2,(H,18,20)(H,22,23)/b9-8-.
What are the key properties of (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid?
(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid is sourced from PubChem (CID 142474411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).