[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C17H22Cl2N2O3 — CID 6597417

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CCC[C@@H]1C
InChIInChI=1S/C17H22Cl2N2O3/c1-9-4-3-5-14(10(9)2)21-15(22)8-24-17(23)12-6-11(18)7-13(19)16(12)20/h6-7,9-10,14H,3-5,8,20H2,1-2H3,(H,21,22)/t9-,10+,14-/m0/s1
InChIKeyAXKYOYLXUZOYEW-RBZYPMLTSA-N
MW373.28 g/mol
LogP3.67
Rot. Bonds4

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 6597417) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID6597417
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CCC[C@@H]1C
InChIInChI=1S/C17H22Cl2N2O3/c1-9-4-3-5-14(10(9)2)21-15(22)8-24-17(23)12-6-11(18)7-13(19)16(12)20/h6-7,9-10,14H,3-5,8,20H2,1-2H3,(H,21,22)/t9-,10+,14-/m0/s1
InChIKeyAXKYOYLXUZOYEW-RBZYPMLTSA-N
XLogP3.67
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122852
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 11909744
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 6597417) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is C[C@H]1[C@@H](NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is AXKYOYLXUZOYEW-RBZYPMLTSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-9-4-3-5-14(10(9)2)21-15(22)8-24-17(23)12-6-11(18)7-13(19)16(12)20/h6-7,9-10,14H,3-5,8,20H2,1-2H3,(H,21,22)/t9-,10+,14-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 373.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 6597417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).