benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate

C17H25N3O3 — CID 96552658

IUPACbenzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H](N)C(=O)NC[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(18)16(21)19-11-15-9-5-6-10-20(15)17(22)23-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12,18H2,1H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyVUEOHMJRRSBACT-ZFWWWQNUSA-N
MW319.40 g/mol
LogP1.64
Rot. Bonds5

About benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate

benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 96552658) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID96552658
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namebenzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H](N)C(=O)NC[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(18)16(21)19-11-15-9-5-6-10-20(15)17(22)23-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12,18H2,1H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyVUEOHMJRRSBACT-ZFWWWQNUSA-N
XLogP1.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[(2-aminopropanoylamino)methyl]piperidine-1-carboxylate
CID 77143732
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CID 96552602
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate (CID 96552658) is benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate is C[C@H](N)C(=O)NC[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VUEOHMJRRSBACT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(18)16(21)19-11-15-9-5-6-10-20(15)17(22)23-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12,18H2,1H3,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate?
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).