benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate

C21H33N3O3 — CID 66566828

IUPACbenzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CCCCN1C(=O)[C@@H](N)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33N3O3/c1-4-23(21(26)27-15-17-10-6-5-7-11-17)14-18-12-8-9-13-24(18)20(25)19(22)16(2)3/h5-7,10-11,16,18-19H,4,8-9,12-15,22H2,1-3H3/t18?,19-/m0/s1
InChIKeyAKWVVWZMOQDTKM-GGYWPGCISA-N
MW375.51 g/mol
LogP3.01
Rot. Bonds7

About benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate

benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 66566828) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
PubChem CID66566828
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namebenzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CCCCN1C(=O)[C@@H](N)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33N3O3/c1-4-23(21(26)27-15-17-10-6-5-7-11-17)14-18-12-8-9-13-24(18)20(25)19(22)16(2)3/h5-7,10-11,16,18-19H,4,8-9,12-15,22H2,1-3H3/t18?,19-/m0/s1
InChIKeyAKWVVWZMOQDTKM-GGYWPGCISA-N
XLogP3.01
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566751
benzyl N-[[1-(2-aminopropanoyl)pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 77144060
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide
CID 96553087
benzyl N-ethyl-N-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]carbamate
CID 66566494
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate (CID 66566828) is benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate is CCN(CC1CCCCN1C(=O)[C@@H](N)C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate?
The InChIKey is AKWVVWZMOQDTKM-GGYWPGCISA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-23(21(26)27-15-17-10-6-5-7-11-17)14-18-12-8-9-13-24(18)20(25)19(22)16(2)3/h5-7,10-11,16,18-19H,4,8-9,12-15,22H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate?
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 375.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 66566828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).