benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate

C17H21N3O3S — CID 60616500

IUPACbenzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCc1cnc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)s1
InChIInChI=1S/C17H21N3O3S/c1-11(2)14(15(21)20-16-18-9-12(3)24-16)19-17(22)23-10-13-7-5-4-6-8-13/h4-9,11,14H,10H2,1-3H3,(H,19,22)(H,18,20,21)/t14-/m0/s1
InChIKeyRBUXQCPCXVEQFM-AWEZNQCLSA-N
MW347.44 g/mol
LogP3.34
Rot. Bonds6

About benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 60616500) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID60616500
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCc1cnc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)s1
InChIInChI=1S/C17H21N3O3S/c1-11(2)14(15(21)20-16-18-9-12(3)24-16)19-17(22)23-10-13-7-5-4-6-8-13/h4-9,11,14H,10H2,1-3H3,(H,19,22)(H,18,20,21)/t14-/m0/s1
InChIKeyRBUXQCPCXVEQFM-AWEZNQCLSA-N
XLogP3.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate (CID 60616500) is benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate is Cc1cnc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)s1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is RBUXQCPCXVEQFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(2)14(15(21)20-16-18-9-12(3)24-16)19-17(22)23-10-13-7-5-4-6-8-13/h4-9,11,14H,10H2,1-3H3,(H,19,22)(H,18,20,21)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 60616500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).