[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

C17H23ClN2O3 — CID 7508986

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-8-7-13(18)9-15(14)19/h7-9,11-12H,2-6,10,19H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyOJTVELMLTWPREU-NSHDSACASA-N
MW338.84 g/mol
LogP3.16
Rot. Bonds5

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 7508986) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID7508986
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H23ClN2O3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-8-7-13(18)9-15(14)19/h7-9,11-12H,2-6,10,19H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyOJTVELMLTWPREU-NSHDSACASA-N
XLogP3.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.16
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-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864798
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762575
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975082
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771533
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
2-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16793100
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750592

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 7508986) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is OJTVELMLTWPREU-NSHDSACASA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-8-7-13(18)9-15(14)19/h7-9,11-12H,2-6,10,19H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 338.84 g/mol, XLogP of 3.16, 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-4-chlorobenzoate is sourced from PubChem (CID 7508986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).