6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid

C18H30N2O4 — CID 121327548

IUPAC6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESO=C/C=C\CNCC1CCC(C(=O)NCCCCCC(=O)O)CC1
InChIInChI=1S/C18H30N2O4/c21-13-5-4-11-19-14-15-7-9-16(10-8-15)18(24)20-12-3-1-2-6-17(22)23/h4-5,13,15-16,19H,1-3,6-12,14H2,(H,20,24)(H,22,23)/b5-4-
InChIKeyDIFIAXKMEFJIDT-PLNGDYQASA-N
MW338.45 g/mol
LogP1.90
Rot. Bonds12

About 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid

6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 121327548) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID121327548
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESO=C/C=C\CNCC1CCC(C(=O)NCCCCCC(=O)O)CC1
InChIInChI=1S/C18H30N2O4/c21-13-5-4-11-19-14-15-7-9-16(10-8-15)18(24)20-12-3-1-2-6-17(22)23/h4-5,13,15-16,19H,1-3,6-12,14H2,(H,20,24)(H,22,23)/b5-4-
InChIKeyDIFIAXKMEFJIDT-PLNGDYQASA-N
XLogP1.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 121327548) is 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid is O=C/C=C\CNCC1CCC(C(=O)NCCCCCC(=O)O)CC1.
What is the InChIKey of 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is DIFIAXKMEFJIDT-PLNGDYQASA-N. The full InChI is InChI=1S/C18H30N2O4/c21-13-5-4-11-19-14-15-7-9-16(10-8-15)18(24)20-12-3-1-2-6-17(22)23/h4-5,13,15-16,19H,1-3,6-12,14H2,(H,20,24)(H,22,23)/b5-4-.
What are the key properties of 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 338.45 g/mol, XLogP of 1.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 121327548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).