(3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid

C15H25N3O4 — CID 5329316

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid
SMILESCCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H25N3O4/c1-4-9(5-2)14(20)18-12-7-10(15(21)22)6-11(16)13(12)17-8(3)19/h7,9,11-13H,4-6,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12+,13+/m0/s1
InChIKeyRUXBAAFLWYBMAI-YNEHKIRRSA-N
MW311.38 g/mol
LogP0.15
Rot. Bonds6

About (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid (PubChem CID 5329316) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid
PubChem CID5329316
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid
SMILESCCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H25N3O4/c1-4-9(5-2)14(20)18-12-7-10(15(21)22)6-11(16)13(12)17-8(3)19/h7,9,11-13H,4-6,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12+,13+/m0/s1
InChIKeyRUXBAAFLWYBMAI-YNEHKIRRSA-N
XLogP0.15
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.15
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-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid (CID 5329316) is (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid is CCC(CC)C(=O)N[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-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid?
The InChIKey is RUXBAAFLWYBMAI-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-4-9(5-2)14(20)18-12-7-10(15(21)22)6-11(16)13(12)17-8(3)19/h7,9,11-13H,4-6,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 0.15, 6 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-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 5329316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).