2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid

C14H21NO3S2 — CID 115429786

IUPAC2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S2/c1-3-14(4-2,13(17)18)10-15-12(16)9-19-8-11-6-5-7-20-11/h5-7H,3-4,8-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMDWFBSXAHWVHCY-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.99
Rot. Bonds9

About 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid

2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid (PubChem CID 115429786) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
PubChem CID115429786
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S2/c1-3-14(4-2,13(17)18)10-15-12(16)9-19-8-11-6-5-7-20-11/h5-7H,3-4,8-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMDWFBSXAHWVHCY-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 107474120
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
1-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312042
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
CID 107820283
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 113258400
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
N-[1-(hydroxymethyl)cyclopropyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 115877656
4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629831
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
2-(thiophen-2-ylmethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885294

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid (CID 115429786) is 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)CSCc1cccs1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid?
The InChIKey is MDWFBSXAHWVHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-3-14(4-2,13(17)18)10-15-12(16)9-19-8-11-6-5-7-20-11/h5-7H,3-4,8-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid has a molecular weight of 315.46 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 115429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).