(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid

C15H26N2O3 — CID 141315790

IUPAC(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C15H26N2O3/c1-4-10(5-2)14(17-9(3)18)12-7-6-11(15(19)20)8-13(12)16/h6,10,12-14H,4-5,7-8,16H2,1-3H3,(H,17,18)(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyXBLPAWXLLSMYKW-IHRRRGAJSA-N
MW282.38 g/mol
LogP1.68
Rot. Bonds6

About (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid

(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid (PubChem CID 141315790) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid
PubChem CID141315790
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C15H26N2O3/c1-4-10(5-2)14(17-9(3)18)12-7-6-11(15(19)20)8-13(12)16/h6,10,12-14H,4-5,7-8,16H2,1-3H3,(H,17,18)(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyXBLPAWXLLSMYKW-IHRRRGAJSA-N
XLogP1.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid?
The IUPAC name of (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid (CID 141315790) is (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid?
The canonical SMILES for (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid is CCC(CC)[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid?
The InChIKey is XBLPAWXLLSMYKW-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-4-10(5-2)14(17-9(3)18)12-7-6-11(15(19)20)8-13(12)16/h6,10,12-14H,4-5,7-8,16H2,1-3H3,(H,17,18)(H,19,20)/t12-,13-,14-/m0/s1.
What are the key properties of (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid?
(4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1S)-1-acetamido-2-ethylbutyl]-5-aminocyclohexene-1-carboxylic acid is sourced from PubChem (CID 141315790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).