2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid

C13H21NO2S — CID 115250143

IUPAC2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
SMILESCCC(CNCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H21NO2S/c1-4-10(12(15)16)8-14-9-13(2,3)11-6-5-7-17-11/h5-7,10,14H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyIKCTYSSXAWCZOG-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.73
Rot. Bonds7

About 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid

2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid (PubChem CID 115250143) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
PubChem CID115250143
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
SMILESCCC(CNCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H21NO2S/c1-4-10(12(15)16)8-14-9-13(2,3)11-6-5-7-17-11/h5-7,10,14H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyIKCTYSSXAWCZOG-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115241897
(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527715
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479
2-[[[2-(4-fluorophenyl)-2-methylpropyl]amino]methyl]butanoic acid
CID 115250146
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
1-(dimethylamino)-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]propan-2-ol
CID 80526691
N-tert-butyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetamide
CID 80527486
N-(2-methyl-2-thiophen-2-ylpropyl)pentan-3-amine
CID 80526217
methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
CID 115353516
3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-propan-2-ylpropanamide
CID 80526828
1-(2,6-difluorophenyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethanol
CID 80526374
2-cyclopropyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetic acid
CID 103257602

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid (CID 115250143) is 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid is CCC(CNCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid?
The InChIKey is IKCTYSSXAWCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-10(12(15)16)8-14-9-13(2,3)11-6-5-7-17-11/h5-7,10,14H,4,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid?
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid has a molecular weight of 255.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115250143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).