[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

C18H16ClFN2O4 — CID 8625557

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)ccc1F)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H16ClFN2O4/c1-11(26-17(24)14-9-13(19)7-8-15(14)20)16(23)22-18(25)21-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,21,22,23,25)/t11-/m0/s1
InChIKeyJIYHUYWCULACLT-NSHDSACASA-N
MW378.79 g/mol
LogP3.05
Rot. Bonds5

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (PubChem CID 8625557) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
PubChem CID8625557
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)ccc1F)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H16ClFN2O4/c1-11(26-17(24)14-9-13(19)7-8-15(14)20)16(23)22-18(25)21-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,21,22,23,25)/t11-/m0/s1
InChIKeyJIYHUYWCULACLT-NSHDSACASA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55423845
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55423610
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
(2R)-N-(benzylcarbamoyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578127
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382459
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (CID 8625557) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is C[C@H](OC(=O)c1cc(Cl)ccc1F)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The InChIKey is JIYHUYWCULACLT-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-11(26-17(24)14-9-13(19)7-8-15(14)20)16(23)22-18(25)21-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,21,22,23,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate has a molecular weight of 378.79 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8625557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).