benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H31N3O5 — CID 51953666

IUPACbenzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCC(=O)N1CCC(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CC1
InChIInChI=1S/C21H31N3O5/c1-15(2)19(23-21(27)29-13-16-7-5-4-6-8-16)20(26)22-17-9-11-24(12-10-17)18(25)14-28-3/h4-8,15,17,19H,9-14H2,1-3H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyIDWIDGANNQPMDZ-IBGZPJMESA-N
MW405.50 g/mol
LogP1.69
Rot. Bonds8

About benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 51953666) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID51953666
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namebenzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCC(=O)N1CCC(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CC1
InChIInChI=1S/C21H31N3O5/c1-15(2)19(23-21(27)29-13-16-7-5-4-6-8-16)20(26)22-17-9-11-24(12-10-17)18(25)14-28-3/h4-8,15,17,19H,9-14H2,1-3H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyIDWIDGANNQPMDZ-IBGZPJMESA-N
XLogP1.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564276

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 51953666) is benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCC(=O)N1CCC(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IDWIDGANNQPMDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O5/c1-15(2)19(23-21(27)29-13-16-7-5-4-6-8-16)20(26)22-17-9-11-24(12-10-17)18(25)14-28-3/h4-8,15,17,19H,9-14H2,1-3H3,(H,22,26)(H,23,27)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 51953666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).