(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid

C17H28N2O4 — CID 57045419

IUPAC(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid
SMILESCC=CC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C17H28N2O4/c1-2-8-14(20)19-17(16(22)23,11-6-7-12-18)15(21)13-9-4-3-5-10-13/h2,8,13H,3-7,9-12,18H2,1H3,(H,19,20)(H,22,23)/t17-/m1/s1
InChIKeyTVKWCZAUQYTSQJ-QGZVFWFLSA-N
MW324.42 g/mol
LogP1.78
Rot. Bonds9

About (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid

(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid (PubChem CID 57045419) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid
PubChem CID57045419
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid
SMILESCC=CC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C17H28N2O4/c1-2-8-14(20)19-17(16(22)23,11-6-7-12-18)15(21)13-9-4-3-5-10-13/h2,8,13H,3-7,9-12,18H2,1H3,(H,19,20)(H,22,23)/t17-/m1/s1
InChIKeyTVKWCZAUQYTSQJ-QGZVFWFLSA-N
XLogP1.78
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid?
The IUPAC name of (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid (CID 57045419) is (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid is CC=CC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)C1CCCCC1.
What is the InChIKey of (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid?
The InChIKey is TVKWCZAUQYTSQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-2-8-14(20)19-17(16(22)23,11-6-7-12-18)15(21)13-9-4-3-5-10-13/h2,8,13H,3-7,9-12,18H2,1H3,(H,19,20)(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid?
(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid has a molecular weight of 324.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid is sourced from PubChem (CID 57045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).