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

C12H21N3O3 — CID 5329312

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
SMILESCCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyFNCJWVGYTHJBEJ-HBNTYKKESA-N
MW255.32 g/mol
LogP-0.40
Rot. Bonds5

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

(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid (PubChem CID 5329312) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
PubChem CID5329312
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
SMILESCCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKeyFNCJWVGYTHJBEJ-HBNTYKKESA-N
XLogP-0.40
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
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-(propylamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid (CID 5329312) is (3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid is CCCN[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-(propylamino)cyclohexene-1-carboxylic acid?
The InChIKey is FNCJWVGYTHJBEJ-HBNTYKKESA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of -0.40, 5 rotatable bonds, 4 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-(propylamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 5329312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).