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

C12H17NO2S — CID 61448892

IUPAC3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C12H17NO2S/c1-9(7-12(14)15)13(10-4-5-10)8-11-3-2-6-16-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyTYLSGKUBTCXUQG-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.58
Rot. Bonds6

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

3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 61448892) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID61448892
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C12H17NO2S/c1-9(7-12(14)15)13(10-4-5-10)8-11-3-2-6-16-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyTYLSGKUBTCXUQG-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(thiophen-2-ylmethyl)amino]pentan-3-one
CID 64868203
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pentanehydrazide
CID 63577701
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
tert-butyl 2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoate
CID 64688568
(2S)-2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61449382
N-cyclopropyl-2-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 78852309
2-N-cyclopropyl-3-methyl-2-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 54948407
3-[cyclopropyl-[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61437782
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-ethylamino]propanoic acid
CID 61449309
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
4-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448812

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 61448892) is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid is CC(CC(=O)O)N(Cc1cccs1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is TYLSGKUBTCXUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(7-12(14)15)13(10-4-5-10)8-11-3-2-6-16-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid?
3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 61448892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).