benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate

C14H19NO3 — CID 91116688

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate
SMILES[3H]N(C(=O)OCc1ccccc1)[C@H](C=O)[C@@H](C)CC
InChIInChI=1S/C14H19NO3/c1-3-11(2)13(9-16)15-14(17)18-10-12-7-5-4-6-8-12/h4-9,11,13H,3,10H2,1-2H3,(H,15,17)/t11-,13+/m0/s1/i/hT
InChIKeyVJCXBFMFEZXGDB-PVUVMUEKSA-N
MW251.32 g/mol
LogP2.53
Rot. Bonds6

About benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate

benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate (PubChem CID 91116688) has the molecular formula C14H19NO3 and a molecular weight of 251.32 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate
PubChem CID91116688
Molecular FormulaC14H19NO3
Molecular Weight251.32 g/mol
Exact Mass251.14
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate
SMILES[3H]N(C(=O)OCc1ccccc1)[C@H](C=O)[C@@H](C)CC
InChIInChI=1S/C14H19NO3/c1-3-11(2)13(9-16)15-14(17)18-10-12-7-5-4-6-8-12/h4-9,11,13H,3,10H2,1-2H3,(H,15,17)/t11-,13+/m0/s1/i/hT
InChIKeyVJCXBFMFEZXGDB-PVUVMUEKSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
CID 160578481

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate (CID 91116688) is benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate is [3H]N(C(=O)OCc1ccccc1)[C@H](C=O)[C@@H](C)CC.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate?
The InChIKey is VJCXBFMFEZXGDB-PVUVMUEKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-11(2)13(9-16)15-14(17)18-10-12-7-5-4-6-8-12/h4-9,11,13H,3,10H2,1-2H3,(H,15,17)/t11-,13+/m0/s1/i/hT.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate has a molecular weight of 251.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate is sourced from PubChem (CID 91116688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).