[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C18H15Cl2FN2O4 — CID 8958752

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H15Cl2FN2O4/c1-10(27-17(25)12-7-15(21)14(20)8-13(12)19)16(24)23-18(26)22-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,22,23,24,26)/t10-/m0/s1
InChIKeyCYMJHXKGRJWLIP-JTQLQIEISA-N
MW413.23 g/mol
LogP3.70
Rot. Bonds5

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8958752) has the molecular formula C18H15Cl2FN2O4 and a molecular weight of 413.23 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8958752
Molecular FormulaC18H15Cl2FN2O4
Molecular Weight413.23 g/mol
Exact Mass412.04
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H15Cl2FN2O4/c1-10(27-17(25)12-7-15(21)14(20)8-13(12)19)16(24)23-18(26)22-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,22,23,24,26)/t10-/m0/s1
InChIKeyCYMJHXKGRJWLIP-JTQLQIEISA-N
XLogP3.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625557
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55423610
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55423845
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 7382593
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651727
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382459
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
(2R)-N-(benzylcarbamoyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578127

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8958752) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is CYMJHXKGRJWLIP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Cl2FN2O4/c1-10(27-17(25)12-7-15(21)14(20)8-13(12)19)16(24)23-18(26)22-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,22,23,24,26)/t10-/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 413.23 g/mol, XLogP of 3.70, 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] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8958752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).