tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate

C12H19N3O3S — CID 163225171

IUPACtert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
SMILES[H]/N=C(\N)c1csc([C@@H](CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)18-11(17)15-8(5-16)9-4-7(6-19-9)10(13)14/h4,6,8,16H,5H2,1-3H3,(H3,13,14)(H,15,17)/t8-/m1/s1
InChIKeyZDQXUIJEKDABQA-MRVPVSSYSA-N
MW285.37 g/mol
LogP1.59
Rot. Bonds4

About tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate (PubChem CID 163225171) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
PubChem CID163225171
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nametert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
SMILES[H]/N=C(\N)c1csc([C@@H](CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)18-11(17)15-8(5-16)9-4-7(6-19-9)10(13)14/h4,6,8,16H,5H2,1-3H3,(H3,13,14)(H,15,17)/t8-/m1/s1
InChIKeyZDQXUIJEKDABQA-MRVPVSSYSA-N
XLogP1.59
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 163226410
tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225922
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
5-[(1R)-1-amino-2-methylpropyl]thiophene-3-carboximidamide
CID 163225050
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
CID 130720350
ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67611970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate (CID 163225171) is tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate is [H]/N=C(\N)c1csc([C@@H](CO)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate?
The InChIKey is ZDQXUIJEKDABQA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)18-11(17)15-8(5-16)9-4-7(6-19-9)10(13)14/h4,6,8,16H,5H2,1-3H3,(H3,13,14)(H,15,17)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate has a molecular weight of 285.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 163225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).