2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid

C14H21NO2S — CID 62271809

IUPAC2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN(Cc1cccs1)C1CC1)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-3-14(2,13(16)17)10-15(11-6-7-11)9-12-5-4-8-18-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyUJMCVILAYVDYFK-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.21
Rot. Bonds7

About 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid

2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid (PubChem CID 62271809) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
PubChem CID62271809
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN(Cc1cccs1)C1CC1)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-3-14(2,13(16)17)10-15(11-6-7-11)9-12-5-4-8-18-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyUJMCVILAYVDYFK-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-cyclopropyl-2-methyl-1-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 79811729
2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
CID 79485922
N'-cyclopropyl-2,2-dimethyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62261097
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-ethyl-N-phenylacetamide
CID 134001322
4-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448812
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N,N-dipropylacetamide
CID 52569061
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
N-cyclopropyl-N'-ethyl-2-methyl-2-propyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62261090
3-amino-N-cyclopropyl-2,2,3-trimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 65269853
(2R)-2-amino-N-cyclopropyl-3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 113353364
N-(2-methyl-2-piperazin-1-ylpropyl)-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 80551288

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid (CID 62271809) is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid is CCC(C)(CN(Cc1cccs1)C1CC1)C(=O)O.
What is the InChIKey of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid?
The InChIKey is UJMCVILAYVDYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-14(2,13(16)17)10-15(11-6-7-11)9-12-5-4-8-18-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid?
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 62271809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).