benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate

C18H20N2O3 — CID 57387296

IUPACbenzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O3/c19-17(21)16(12-11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,19,21)(H,20,22)/t16-/m0/s1
InChIKeyQLOKRANPCLXAHI-INIZCTEOSA-N
MW312.37 g/mol
LogP2.40
Rot. Bonds7

About benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate

benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 57387296) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID57387296
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namebenzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O3/c19-17(21)16(12-11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,19,21)(H,20,22)/t16-/m0/s1
InChIKeyQLOKRANPCLXAHI-INIZCTEOSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

MG-132
CID 462382
Mdl-28170
CID 72430
Calpeptin
CID 73364
(3S)-3-Benzyloxycarbonylamino-1-chloro-4-phenyl-2-butanone
CID 99625
Mdl 201053
CID 122019
Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
CID 155664
Dibenzyl (carbonylbis(2,1-hydrazinediyl((2S)-4-methyl-1-oxo-1,2-pentanediyl)))biscarbamate
CID 5288634
Flovagatran
CID 9871747
Benzyloxycarbonyl-L-phenylalanine
CID 70878
MG-115
CID 9868928
MG-262
CID 490002
Tl-3-093
CID 444425

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate (CID 57387296) is benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate is NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is QLOKRANPCLXAHI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c19-17(21)16(12-11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate?
benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57387296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).