methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C13H19N3O4S — CID 163226410

IUPACmethyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES[H]/N=C(\N)c1csc(C(NC(=O)OC(C)(C)C)C(=O)OC)c1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-12(18)16-9(11(17)19-4)8-5-7(6-21-8)10(14)15/h5-6,9H,1-4H3,(H3,14,15)(H,16,18)
InChIKeyMJUYLEJDSZBIAZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 163226410) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID163226410
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES[H]/N=C(\N)c1csc(C(NC(=O)OC(C)(C)C)C(=O)OC)c1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-12(18)16-9(11(17)19-4)8-5-7(6-21-8)10(14)15/h5-6,9H,1-4H3,(H3,14,15)(H,16,18)
InChIKeyMJUYLEJDSZBIAZ-UHFFFAOYSA-N
XLogP1.77
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225171
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
5-[(1R)-1-amino-2-methylpropyl]thiophene-3-carboximidamide
CID 163225050
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
CID 130720350
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl 2-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 149222122
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 163226410) is methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is [H]/N=C(\N)c1csc(C(NC(=O)OC(C)(C)C)C(=O)OC)c1.
What is the InChIKey of methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is MJUYLEJDSZBIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(18)16-9(11(17)19-4)8-5-7(6-21-8)10(14)15/h5-6,9H,1-4H3,(H3,14,15)(H,16,18).
What are the key properties of methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 313.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 163226410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).