tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate

C17H20N2O4S — CID 127042453

IUPACtert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)23-16(21)18-14(15(20)19-22)12-6-4-11(5-7-12)13-8-9-24-10-13/h4-10,14,22H,1-3H3,(H,18,21)(H,19,20)
InChIKeyFAOIWJQOUSNGGG-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate

tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate (PubChem CID 127042453) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate
PubChem CID127042453
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nametert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)23-16(21)18-14(15(20)19-22)12-6-4-11(5-7-12)13-8-9-24-10-13/h4-10,14,22H,1-3H3,(H,18,21)(H,19,20)
InChIKeyFAOIWJQOUSNGGG-UHFFFAOYSA-N
XLogP3.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Batimastat
CID 5362422
Batimastat (BB-94)
CID 2299
N-hydroxy-4-(((R)-3,6-dioxo-2-((thiophen-2-yl)methyl)piperazin-1-yl)methyl)benzamide
CID 44571332
N-(3-ethoxypropyl)-2-(4-methylphenyl)-2-[(thiophen-2-ylacetyl)amino]acetamide
CID 4029195
(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide
CID 11188871
{(S)-1-Benzyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11270375
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 44342127
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-(4-thiophen-3-ylphenyl)propanoate
CID 44452501
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-3-ylphenyl)propanoate
CID 44452526
N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]-2,2-dimethylpropanamide
CID 127039575
2-(3,4-dimethylphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 4788901
N~2~-acetyl-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N-(thiophen-2-ylmethyl)glycinamide
CID 4001602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate (CID 127042453) is tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate?
The InChIKey is FAOIWJQOUSNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-17(2,3)23-16(21)18-14(15(20)19-22)12-6-4-11(5-7-12)13-8-9-24-10-13/h4-10,14,22H,1-3H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate?
tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate has a molecular weight of 348.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 127042453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).