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

C15H27N3O3 — CID 5329306

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
InChIKeySXSWDQYDUTZALK-BFHYXJOUSA-N
MW297.40 g/mol
LogP0.72
Rot. Bonds6

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

(3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid (PubChem CID 5329306) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid
PubChem CID5329306
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
InChIKeySXSWDQYDUTZALK-BFHYXJOUSA-N
XLogP0.72
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid (CID 5329306) is (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid is CCC(CC)N(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-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid?
The InChIKey is SXSWDQYDUTZALK-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 0.72, 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-[methyl(pentan-3-yl)amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 5329306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).