3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid

C12H17NO3S — CID 82820650

IUPAC3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCc1ccsc1CNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-4-8-5-6-17-9(8)7-13-10(14)12(2,3)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPWEPHCLAQONMRE-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.04
Rot. Bonds5

About 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82820650) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82820650
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCc1ccsc1CNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-4-8-5-6-17-9(8)7-13-10(14)12(2,3)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPWEPHCLAQONMRE-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid 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

2-bromo-N-[(3-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 114328918
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
propan-2-yl N-[(3-ethylthiophen-2-yl)methyl]carbamate
CID 116656798
N-[(3-ethylthiophen-2-yl)methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 71972313
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
2-chloro-N-[(3-ethylthiophen-2-yl)methyl]furan-3-carboxamide
CID 106687031
(2R)-2-amino-N-[(3-ethylthiophen-2-yl)methyl]pentanamide
CID 103797879
N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107032562
4-amino-N-[(3-ethylthiophen-2-yl)methyl]-3-methylbutanamide
CID 81079297
4-(bromomethyl)-N-[(3-ethylthiophen-2-yl)methyl]benzamide
CID 102851859
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
CID 82848106

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 82820650) is 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid is CCc1ccsc1CNC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is PWEPHCLAQONMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-8-5-6-17-9(8)7-13-10(14)12(2,3)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82820650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).