tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate

C12H18N4O4S — CID 172823689

IUPACtert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)c1cc(C(N)=NO)cs1
InChIInChI=1S/C12H18N4O4S/c1-12(2,3)20-11(18)15-8(10(14)17)7-4-6(5-21-7)9(13)16-19/h4-5,8,19H,1-3H3,(H2,13,16)(H2,14,17)(H,15,18)
InChIKeyUOKNTKHCGMAGES-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.89
Rot. Bonds4

About tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate (PubChem CID 172823689) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
PubChem CID172823689
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Nametert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)c1cc(C(N)=NO)cs1
InChIInChI=1S/C12H18N4O4S/c1-12(2,3)20-11(18)15-8(10(14)17)7-4-6(5-21-7)9(13)16-19/h4-5,8,19H,1-3H3,(H2,13,16)(H2,14,17)(H,15,18)
InChIKeyUOKNTKHCGMAGES-UHFFFAOYSA-N
XLogP0.89
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225171
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
CID 175926830
tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
CID 163226604
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
tert-butyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxyphenyl]methyl]carbamate
CID 153291786
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
CID 158797970
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
CID 174056511
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium
CID 174056632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate (CID 172823689) is tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(N)=O)c1cc(C(N)=NO)cs1.
What is the InChIKey of tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate?
The InChIKey is UOKNTKHCGMAGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-12(2,3)20-11(18)15-8(10(14)17)7-4-6(5-21-7)9(13)16-19/h4-5,8,19H,1-3H3,(H2,13,16)(H2,14,17)(H,15,18).
What are the key properties of tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate has a molecular weight of 314.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 172823689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).