benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate

C17H20N3O3+ — CID 58679918

IUPACbenzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate
SMILESC[n+]1cccc(C[C@H](NC(=O)OCc2ccccc2)C(N)=O)c1
InChIInChI=1S/C17H19N3O3/c1-20-9-5-8-14(11-20)10-15(16(18)21)19-17(22)23-12-13-6-3-2-4-7-13/h2-9,11,15H,10,12H2,1H3,(H2-,18,19,21,22)/p+1/t15-/m0/s1
InChIKeyPPRCCDSJXNARGG-HNNXBMFYSA-O
MW314.37 g/mol
LogP0.83
Rot. Bonds6

About benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 58679918) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID58679918
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC Namebenzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate
SMILESC[n+]1cccc(C[C@H](NC(=O)OCc2ccccc2)C(N)=O)c1
InChIInChI=1S/C17H19N3O3/c1-20-9-5-8-14(11-20)10-15(16(18)21)19-17(22)23-12-13-6-3-2-4-7-13/h2-9,11,15H,10,12H2,1H3,(H2-,18,19,21,22)/p+1/t15-/m0/s1
InChIKeyPPRCCDSJXNARGG-HNNXBMFYSA-O
XLogP0.83
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 159595061
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate (CID 58679918) is benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate is C[n+]1cccc(C[C@H](NC(=O)OCc2ccccc2)C(N)=O)c1.
What is the InChIKey of benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PPRCCDSJXNARGG-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H19N3O3/c1-20-9-5-8-14(11-20)10-15(16(18)21)19-17(22)23-12-13-6-3-2-4-7-13/h2-9,11,15H,10,12H2,1H3,(H2-,18,19,21,22)/p+1/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 314.37 g/mol, XLogP of 0.83, 6 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-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58679918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).