2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid

C11H15NO3S — CID 115164366

IUPAC2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccsc1CCNC(=O)C(C)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-7-4-6-16-9(7)3-5-12-10(13)8(2)11(14)15/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOMAOZJXPUSPHSH-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.44
Rot. Bonds5

About 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid

2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 115164366) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
PubChem CID115164366
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccsc1CCNC(=O)C(C)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-7-4-6-16-9(7)3-5-12-10(13)8(2)11(14)15/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOMAOZJXPUSPHSH-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181342
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 115177301
2-amino-3-methoxy-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 120993978
methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
CID 115142589
2-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide
CID 115152050
4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122008876
3-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 115153356
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
CID 115164361
3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330
4-amino-N-[2-(3-methylthiophen-2-yl)ethyl]butanamide
CID 115155462
N-[2-(3-methylthiophen-2-yl)ethyl]azetidine-3-carboxamide
CID 115159059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid (CID 115164366) is 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid is Cc1ccsc1CCNC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is OMAOZJXPUSPHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-4-6-16-9(7)3-5-12-10(13)8(2)11(14)15/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid?
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115164366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).