3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid

C12H19NO2S — CID 61451665

IUPAC3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(C)N(Cc1cccs1)C(C)CC(=O)O
InChIInChI=1S/C12H19NO2S/c1-9(2)13(10(3)7-12(14)15)8-11-5-4-6-16-11/h4-6,9-10H,7-8H2,1-3H3,(H,14,15)
InChIKeyWFVYWMLVYFTUQR-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.82
Rot. Bonds6

About 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid

3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 61451665) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID61451665
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(C)N(Cc1cccs1)C(C)CC(=O)O
InChIInChI=1S/C12H19NO2S/c1-9(2)13(10(3)7-12(14)15)8-11-5-4-6-16-11/h4-6,9-10H,7-8H2,1-3H3,(H,14,15)
InChIKeyWFVYWMLVYFTUQR-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448892
3-methyl-5-oxo-5-[propan-2-yl(thiophen-2-ylmethyl)amino]pentanoic acid
CID 62965787
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-[propan-2-yl(thiophen-2-ylmethyl)amino]propanehydrazide
CID 63583861
3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81067110
1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 55087518
1-N-butyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62570543
5-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62966393
3-[ethyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]butanoic acid
CID 63292320
1-N-cyclopropyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 55072330
2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 54946897
1-N-pentan-2-yl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62567811

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid (CID 61451665) is 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid is CC(C)N(Cc1cccs1)C(C)CC(=O)O.
What is the InChIKey of 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is WFVYWMLVYFTUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(2)13(10(3)7-12(14)15)8-11-5-4-6-16-11/h4-6,9-10H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid?
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 61451665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).