(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid

C17H29N3O3 — CID 506113

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
InChIKeyMWQLSGCFGLUGJI-ARFHVFGLSA-N
MW323.44 g/mol
LogP1.26
Rot. Bonds3

About (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506113) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506113
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
InChIKeyMWQLSGCFGLUGJI-ARFHVFGLSA-N
XLogP1.26
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid (CID 506113) is (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCCCCCCC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is MWQLSGCFGLUGJI-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).