(3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid

C14H25N3O3 — CID 5329305

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H25N3O3/c1-4-5-6-17(3)12-8-10(14(19)20)7-11(15)13(12)16-9(2)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
InChIKeyYSTLRIPWHBZYEM-YNEHKIRRSA-N
MW283.37 g/mol
LogP0.33
Rot. Bonds6

About (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid (PubChem CID 5329305) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid
PubChem CID5329305
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H25N3O3/c1-4-5-6-17(3)12-8-10(14(19)20)7-11(15)13(12)16-9(2)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
InChIKeyYSTLRIPWHBZYEM-YNEHKIRRSA-N
XLogP0.33
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.33
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-[butyl(methyl)amino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid (CID 5329305) is (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid is CCCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid?
The InChIKey is YSTLRIPWHBZYEM-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-4-5-6-17(3)12-8-10(14(19)20)7-11(15)13(12)16-9(2)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 0.33, 6 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-[butyl(methyl)amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 5329305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).