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

C12H20N2O3S — CID 505927

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid
SMILESCCCS[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H20N2O3S/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKeySYMUFQWWJBHWKE-HBNTYKKESA-N
MW272.37 g/mol
LogP0.74
Rot. Bonds5

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

(3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid (PubChem CID 505927) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid
PubChem CID505927
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid
SMILESCCCS[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H20N2O3S/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKeySYMUFQWWJBHWKE-HBNTYKKESA-N
XLogP0.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,5S)-4-acetamido-5-amino-3-butyl-cyclohexene-1-carboxylic acid
CID 505928
(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
CID 506108
(3R,4R,5S)-5-amino-4-acetamido-3-(pyrrolidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506109
(3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506110
(3R,4R,5S)-4-acetamido-5-amino-3-(azepan-1-yl)cyclohexene-1-carboxylic acid
CID 506111
(3R,4R,5S)-5-amino-4-acetamido-3-[methyl(propyl)amino]cyclohex-1-ene-1-carboxylic acid
CID 5329304
(3R,4R,5S)-5-amino-3-[butyl(methyl)amino]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 5329305
(3R,4R,5S)-5-amino-4-acetamido-3-[methyl(pentan-3-yl)amino]cyclohex-1-ene-1-carboxylic acid
CID 5329306
(3R,4R,5S)-5-amino-3-[cyclohexyl(methyl)amino]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 5329308
(3R,4R,5S)-5-amino-4-acetamido-3-[ethyl(propyl)amino]cyclohex-1-ene-1-carboxylic acid
CID 5329309
(3R,4R,5S)-5-amino-3-[butyl(ethyl)amino]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 5329310
(3R,4R,5S)-5-amino-3-(dipropylamino)-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 5329311

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid (CID 505927) is (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid is CCCS[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-propylsulfanylcyclohexene-1-carboxylic acid?
The InChIKey is SYMUFQWWJBHWKE-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-propylsulfanylcyclohexene-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.74, 5 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-propylsulfanylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 505927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).