tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H33N3O4S2 — CID 22843409

IUPACtert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H](O)c1nccs1
InChIInChI=1S/C19H33N3O4S2/c1-12(2)11-14(22-18(25)26-19(3,4)5)16(24)21-13(7-9-27-6)15(23)17-20-8-10-28-17/h8,10,12-15,23H,7,9,11H2,1-6H3,(H,21,24)(H,22,25)/t13-,14+,15+/m1/s1
InChIKeyFJQLGEWBIHCVTK-ILXRZTDVSA-N
MW431.62 g/mol
LogP3.35
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 22843409) has the molecular formula C19H33N3O4S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID22843409
Molecular FormulaC19H33N3O4S2
Molecular Weight431.62 g/mol
Exact Mass431.19
IUPAC Nametert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H](O)c1nccs1
InChIInChI=1S/C19H33N3O4S2/c1-12(2)11-14(22-18(25)26-19(3,4)5)16(24)21-13(7-9-27-6)15(23)17-20-8-10-28-17/h8,10,12-15,23H,7,9,11H2,1-6H3,(H,21,24)(H,22,25)/t13-,14+,15+/m1/s1
InChIKeyFJQLGEWBIHCVTK-ILXRZTDVSA-N
XLogP3.35
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2R)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 22843594
tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 70044060
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 14523258
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 11796101
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
tert-butyl N-[3-hydroxy-3-(1,3-thiazol-2-yl)propyl]carbamate
CID 70144327
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 22843409) is tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H](O)c1nccs1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FJQLGEWBIHCVTK-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H33N3O4S2/c1-12(2)11-14(22-18(25)26-19(3,4)5)16(24)21-13(7-9-27-6)15(23)17-20-8-10-28-17/h8,10,12-15,23H,7,9,11H2,1-6H3,(H,21,24)(H,22,25)/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 431.62 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 22843409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).