(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid

C16H27N3O4 — CID 506121

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
InChIKeyIIIHFJUFPWPHFQ-LXTVHRRPSA-N
MW325.41 g/mol
LogP-0.16
Rot. Bonds4

About (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 506121) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid
PubChem CID506121
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
InChIKeyIIIHFJUFPWPHFQ-LXTVHRRPSA-N
XLogP-0.16
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid (CID 506121) is (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is IIIHFJUFPWPHFQ-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).