(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid

C15H22N2O4 — CID 71616205

IUPAC(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
SMILESC#CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(CC)CC
InChIInChI=1S/C15H22N2O4/c1-4-10(5-2)21-12-8-9(15(19)20)7-11(16)14(12)17-13(18)6-3/h3,8,10-12,14H,4-5,7,16H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+,14+/m0/s1
InChIKeyHFJKMSZRZYKJKO-OUCADQQQSA-N
MW294.35 g/mol
LogP0.42
Rot. Bonds6

About (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid

(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid (PubChem CID 71616205) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
PubChem CID71616205
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
SMILESC#CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(CC)CC
InChIInChI=1S/C15H22N2O4/c1-4-10(5-2)21-12-8-9(15(19)20)7-11(16)14(12)17-13(18)6-3/h3,8,10-12,14H,4-5,7,16H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+,14+/m0/s1
InChIKeyHFJKMSZRZYKJKO-OUCADQQQSA-N
XLogP0.42
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid (CID 71616205) is (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid is C#CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(CC)CC.
What is the InChIKey of (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid?
The InChIKey is HFJKMSZRZYKJKO-OUCADQQQSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-10(5-2)21-12-8-9(15(19)20)7-11(16)14(12)17-13(18)6-3/h3,8,10-12,14H,4-5,7,16H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+,14+/m0/s1.
What are the key properties of (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 71616205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).