benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate

C20H20ClFN2O4 — CID 155550140

IUPACbenzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(CF)CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClFN2O4/c21-16-8-4-7-15(9-16)10-18(19(26)23-12-17(25)11-22)24-20(27)28-13-14-5-2-1-3-6-14/h1-9,18H,10-13H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyWLGNMMNOZVMSDW-SFHVURJKSA-N
MW406.84 g/mol
LogP2.83
Rot. Bonds9

About benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 155550140) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID155550140
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Namebenzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(CF)CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClFN2O4/c21-16-8-4-7-15(9-16)10-18(19(26)23-12-17(25)11-22)24-20(27)28-13-14-5-2-1-3-6-14/h1-9,18H,10-13H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyWLGNMMNOZVMSDW-SFHVURJKSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
benzyl N-[(2S)-1-oxo-1-[[2-oxo-3-(phenylmethoxymethoxy)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 10505220
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 11758370
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
[2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 155550140) is benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate is O=C(CF)CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WLGNMMNOZVMSDW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c21-16-8-4-7-15(9-16)10-18(19(26)23-12-17(25)11-22)24-20(27)28-13-14-5-2-1-3-6-14/h1-9,18H,10-13H2,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 406.84 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155550140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).