benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate

C21H33N3O3 — CID 66566840

IUPACbenzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCC(N(C(=O)OCc2ccccc2)C(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-15(2)19(22)20(25)23-12-10-18(11-13-23)24(16(3)4)21(26)27-14-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14,22H2,1-4H3/t19-/m0/s1
InChIKeyGBBPEJLUCIVHRH-IBGZPJMESA-N
MW375.51 g/mol
LogP3.01
Rot. Bonds6

About benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate

benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate (PubChem CID 66566840) 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-4-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
PubChem CID66566840
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namebenzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCC(N(C(=O)OCc2ccccc2)C(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-15(2)19(22)20(25)23-12-10-18(11-13-23)24(16(3)4)21(26)27-14-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14,22H2,1-4H3/t19-/m0/s1
InChIKeyGBBPEJLUCIVHRH-IBGZPJMESA-N
XLogP3.01
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 66567233
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
CID 67548429

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate (CID 66566840) is benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate is CC(C)[C@H](N)C(=O)N1CCC(N(C(=O)OCc2ccccc2)C(C)C)CC1.
What is the InChIKey of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate?
The InChIKey is GBBPEJLUCIVHRH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N3O3/c1-15(2)19(22)20(25)23-12-10-18(11-13-23)24(16(3)4)21(26)27-14-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14,22H2,1-4H3/t19-/m0/s1.
What are the key properties of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate?
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate has a molecular weight of 375.51 g/mol, XLogP of 3.01, 6 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-4-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66566840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).