tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate

C19H28N4O2 — CID 102137466

IUPACtert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](Cn1cc(-c2ccccc2)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O2/c1-6-14(2)16(20-18(24)25-19(3,4)5)12-23-13-17(21-22-23)15-10-8-7-9-11-15/h7-11,13-14,16H,6,12H2,1-5H3,(H,20,24)/t14-,16+/m0/s1
InChIKeyXNFQGTYQPDUZOI-GOEBONIOSA-N
MW344.46 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate (PubChem CID 102137466) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
PubChem CID102137466
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Nametert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](Cn1cc(-c2ccccc2)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O2/c1-6-14(2)16(20-18(24)25-19(3,4)5)12-23-13-17(21-22-23)15-10-8-7-9-11-15/h7-11,13-14,16H,6,12H2,1-5H3,(H,20,24)/t14-,16+/m0/s1
InChIKeyXNFQGTYQPDUZOI-GOEBONIOSA-N
XLogP3.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazol-2-yl]butyl]carbamate
CID 53468752
2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
CID 174203031
(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
CID 165124923
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
tert-butyl N-[(2S)-3-(methylamino)-1-(4-phenylphenyl)butan-2-yl]carbamate
CID 67679684
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate
CID 123344060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate (CID 102137466) is tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate is CC[C@H](C)[C@@H](Cn1cc(-c2ccccc2)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate?
The InChIKey is XNFQGTYQPDUZOI-GOEBONIOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-6-14(2)16(20-18(24)25-19(3,4)5)12-23-13-17(21-22-23)15-10-8-7-9-11-15/h7-11,13-14,16H,6,12H2,1-5H3,(H,20,24)/t14-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate has a molecular weight of 344.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 102137466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).