2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid

C16H24N2O4S — CID 118259909

IUPAC2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid
SMILES[3H]ON(CCOC(=O)C(C)(C)C)NC(Cc1ccccc1)C(=O)S
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)15(20)22-10-9-18(21)17-13(14(19)23)11-12-7-5-4-6-8-12/h4-8,13,17,21H,9-11H2,1-3H3,(H,19,23)/i21T
InChIKeyXIIURHAPZCBGBG-OSYFUQCMSA-N
MW342.45 g/mol
LogP1.84
Rot. Bonds9

About 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid

2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid (PubChem CID 118259909) has the molecular formula C16H24N2O4S and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid
PubChem CID118259909
Molecular FormulaC16H24N2O4S
Molecular Weight342.45 g/mol
Exact Mass342.15
IUPAC Name2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid
SMILES[3H]ON(CCOC(=O)C(C)(C)C)NC(Cc1ccccc1)C(=O)S
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)15(20)22-10-9-18(21)17-13(14(19)23)11-12-7-5-4-6-8-12/h4-8,13,17,21H,9-11H2,1-3H3,(H,19,23)/i21T
InChIKeyXIIURHAPZCBGBG-OSYFUQCMSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate
CID 140619714
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid
CID 70412148
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
CID 70412017
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid?
The IUPAC name of 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid (CID 118259909) is 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid.
What is the SMILES notation for 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid?
The canonical SMILES for 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid is [3H]ON(CCOC(=O)C(C)(C)C)NC(Cc1ccccc1)C(=O)S.
What is the InChIKey of 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid?
The InChIKey is XIIURHAPZCBGBG-OSYFUQCMSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)15(20)22-10-9-18(21)17-13(14(19)23)11-12-7-5-4-6-8-12/h4-8,13,17,21H,9-11H2,1-3H3,(H,19,23)/i21T.
What are the key properties of 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid?
2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid has a molecular weight of 342.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid is sourced from PubChem (CID 118259909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).