tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate

C14H20N2O5S — CID 67924715

IUPACtert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)C(N)C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C14H20N2O5S/c1-14(2,3)21-12(18)9(15)11(17)16-10(13(19)20-4)8-6-5-7-22-8/h5-7,9-10H,15H2,1-4H3,(H,16,17)
InChIKeyWRXSBRKQZJPGJZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.75
Rot. Bonds5

About tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate

tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate (PubChem CID 67924715) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate
PubChem CID67924715
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Nametert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)C(N)C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C14H20N2O5S/c1-14(2,3)21-12(18)9(15)11(17)16-10(13(19)20-4)8-6-5-7-22-8/h5-7,9-10H,15H2,1-4H3,(H,16,17)
InChIKeyWRXSBRKQZJPGJZ-UHFFFAOYSA-N
XLogP0.75
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-thiophen-2-ylacetate
CID 19834269
methyl 2-[(2-aminoacetyl)amino]-2-thiophen-2-ylacetate;hydrochloride
CID 119295504
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate
CID 64686931
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
methyl 2-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345565
methyl 2-thiophen-2-ylpropanoate
CID 12819459
methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate?
The IUPAC name of tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate (CID 67924715) is tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate is COC(=O)C(NC(=O)C(N)C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate?
The InChIKey is WRXSBRKQZJPGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-14(2,3)21-12(18)9(15)11(17)16-10(13(19)20-4)8-6-5-7-22-8/h5-7,9-10H,15H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate?
tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate has a molecular weight of 328.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[(2-methoxy-2-oxo-1-thiophen-2-ylethyl)amino]-3-oxopropanoate is sourced from PubChem (CID 67924715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).