[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

C17H22Cl2N2O3 — CID 7864798

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H22Cl2N2O3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)13-7-12(18)8-14(19)15(13)20/h7-8,10-11H,2-6,9,20H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyVVRNEBWJQWEQTL-JTQLQIEISA-N
MW373.28 g/mol
LogP3.82
Rot. Bonds5

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (PubChem CID 7864798) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
PubChem CID7864798
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H22Cl2N2O3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)13-7-12(18)8-14(19)15(13)20/h7-8,10-11H,2-6,9,20H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyVVRNEBWJQWEQTL-JTQLQIEISA-N
XLogP3.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508986
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762575
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975082
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864673
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771533
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 16539465
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
(2R)-2-(3-chloro-4-fluorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 7751170
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 78915543
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (CID 7864798) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is VVRNEBWJQWEQTL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)13-7-12(18)8-14(19)15(13)20/h7-8,10-11H,2-6,9,20H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 373.28 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 7864798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).