4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid

C15H23NO3S2 — CID 107474120

IUPAC4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C15H23NO3S2/c1-15(2,3)7-11(14(18)19)8-16-13(17)10-20-9-12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDYWSAGGGJANWIL-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.23
Rot. Bonds8

About 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid

4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid (PubChem CID 107474120) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid
PubChem CID107474120
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C15H23NO3S2/c1-15(2,3)7-11(14(18)19)8-16-13(17)10-20-9-12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDYWSAGGGJANWIL-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
CID 115429786
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
(2S)-2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoic acid
CID 36690947
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
CID 107820283
1-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312042
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
CID 61142490
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 103945338
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid (CID 107474120) is 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)CSCc1cccs1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is DYWSAGGGJANWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-15(2,3)7-11(14(18)19)8-16-13(17)10-20-9-12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 329.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 107474120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).