4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid

C12H19NO3S — CID 106675991

IUPAC4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
SMILESCOC(C)(C)CC(NCc1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-12(2,16-3)7-10(11(14)15)13-8-9-5-4-6-17-9/h4-6,10,13H,7-8H2,1-3H3,(H,14,15)
InChIKeyHRTQJYMBWNOKED-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.11
Rot. Bonds7

About 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid

4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid (PubChem CID 106675991) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
PubChem CID106675991
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
SMILESCOC(C)(C)CC(NCc1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-12(2,16-3)7-10(11(14)15)13-8-9-5-4-6-17-9/h4-6,10,13H,7-8H2,1-3H3,(H,14,15)
InChIKeyHRTQJYMBWNOKED-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-4-methyl-2-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 106675725
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
3-methoxy-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 103235533
(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid
CID 683129
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid?
The IUPAC name of 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid (CID 106675991) is 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid.
What is the SMILES notation for 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid?
The canonical SMILES for 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid is COC(C)(C)CC(NCc1cccs1)C(=O)O.
What is the InChIKey of 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid?
The InChIKey is HRTQJYMBWNOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2,16-3)7-10(11(14)15)13-8-9-5-4-6-17-9/h4-6,10,13H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid?
4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid is sourced from PubChem (CID 106675991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).