[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate

C22H22ClF2N5O4 — CID 90936736

IUPAC[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate
SMILESNC[C@@H](COC(=O)Nc1cc(-c2cccc(F)c2)on1)NC(=O)CNCc1cccc(F)c1Cl
InChIInChI=1S/C22H22ClF2N5O4/c23-21-14(4-2-6-17(21)25)10-27-11-20(31)28-16(9-26)12-33-22(32)29-19-8-18(34-30-19)13-3-1-5-15(24)7-13/h1-8,16,27H,9-12,26H2,(H,28,31)(H,29,30,32)/t16-/m0/s1
InChIKeyBWGVAYRZDREGPB-INIZCTEOSA-N
MW493.90 g/mol
LogP3.06
Rot. Bonds10

About [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate

[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate (PubChem CID 90936736) has the molecular formula C22H22ClF2N5O4 and a molecular weight of 493.90 g/mol. Its IUPAC name is [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate
PubChem CID90936736
Molecular FormulaC22H22ClF2N5O4
Molecular Weight493.90 g/mol
Exact Mass493.13
IUPAC Name[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate
SMILESNC[C@@H](COC(=O)Nc1cc(-c2cccc(F)c2)on1)NC(=O)CNCc1cccc(F)c1Cl
InChIInChI=1S/C22H22ClF2N5O4/c23-21-14(4-2-6-17(21)25)10-27-11-20(31)28-16(9-26)12-33-22(32)29-19-8-18(34-30-19)13-3-1-5-15(24)7-13/h1-8,16,27H,9-12,26H2,(H,28,31)(H,29,30,32)/t16-/m0/s1
InChIKeyBWGVAYRZDREGPB-INIZCTEOSA-N
XLogP3.06
TPSA131.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate
CID 149157022
methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 174615664
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 91232360
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 174600382
benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate
CID 91005589
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
CID 90980143
bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
CID 161047181
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 91471969
2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
CID 91002535
N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-2-(oxolan-2-yl)acetamide
CID 154755202
N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-3-(triazol-1-yl)propanamide
CID 119052003
[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 91514236

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate?
The IUPAC name of [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate (CID 90936736) is [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate.
What is the SMILES notation for [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate?
The canonical SMILES for [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate is NC[C@@H](COC(=O)Nc1cc(-c2cccc(F)c2)on1)NC(=O)CNCc1cccc(F)c1Cl.
What is the InChIKey of [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate?
The InChIKey is BWGVAYRZDREGPB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClF2N5O4/c23-21-14(4-2-6-17(21)25)10-27-11-20(31)28-16(9-26)12-33-22(32)29-19-8-18(34-30-19)13-3-1-5-15(24)7-13/h1-8,16,27H,9-12,26H2,(H,28,31)(H,29,30,32)/t16-/m0/s1.
What are the key properties of [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate?
[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate has a molecular weight of 493.90 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate is sourced from PubChem (CID 90936736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).