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

C13H22N2O3 — CID 505928

IUPAC(3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid
SMILESCCCC[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H22N2O3/c1-3-4-5-9-6-10(13(17)18)7-11(14)12(9)15-8(2)16/h6,9,11-12H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,11+,12+/m1/s1
InChIKeyPBGQJNIKRSVZMP-USWWRNFRSA-N
MW254.33 g/mol
LogP1.04
Rot. Bonds5

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

(3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid (PubChem CID 505928) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid
PubChem CID505928
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid
SMILESCCCC[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H22N2O3/c1-3-4-5-9-6-10(13(17)18)7-11(14)12(9)15-8(2)16/h6,9,11-12H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,11+,12+/m1/s1
InChIKeyPBGQJNIKRSVZMP-USWWRNFRSA-N
XLogP1.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid (CID 505928) is (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid is CCCC[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid?
The InChIKey is PBGQJNIKRSVZMP-USWWRNFRSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-4-5-9-6-10(13(17)18)7-11(14)12(9)15-8(2)16/h6,9,11-12H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,11+,12+/m1/s1.
What are the key properties of (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid?
(3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 505928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).