2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid

C9H11NO3S — CID 114897313

IUPAC2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccs1
InChIInChI=1S/C9H11NO3S/c1-6(9(12)13)8(11)10-5-7-3-2-4-14-7/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyCAGQDJAXSVRQLK-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.09
Rot. Bonds4

About 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid

2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 114897313) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
PubChem CID114897313
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccs1
InChIInChI=1S/C9H11NO3S/c1-6(9(12)13)8(11)10-5-7-3-2-4-14-7/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyCAGQDJAXSVRQLK-UHFFFAOYSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.09
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

2-(hydroxymethyl)-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 115187274
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
(2R)-2-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 95236096
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
2-(1-adamantyl)-N-(thiophen-2-ylmethyl)propanamide
CID 91580682
2-[4-(2-methylpropyl)phenyl]-N-(thiophen-2-ylmethyl)propanamide
CID 54782012
2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 42994656
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
3-methyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)pentanamide
CID 174883197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid (CID 114897313) is 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid is CC(C(=O)O)C(=O)NCc1cccs1.
What is the InChIKey of 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid?
The InChIKey is CAGQDJAXSVRQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6(9(12)13)8(11)10-5-7-3-2-4-14-7/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid?
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 114897313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).