2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid

C15H17NO2S — CID 115352761

IUPAC2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid
SMILESCCC(NC(c1ccccc1)c1cccs1)C(=O)O
InChIInChI=1S/C15H17NO2S/c1-2-12(15(17)18)16-14(13-9-6-10-19-13)11-7-4-3-5-8-11/h3-10,12,14,16H,2H2,1H3,(H,17,18)
InChIKeyGALQIYZUHOXOLW-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.29
Rot. Bonds6

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

2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid (PubChem CID 115352761) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid
PubChem CID115352761
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid
SMILESCCC(NC(c1ccccc1)c1cccs1)C(=O)O
InChIInChI=1S/C15H17NO2S/c1-2-12(15(17)18)16-14(13-9-6-10-19-13)11-7-4-3-5-8-11/h3-10,12,14,16H,2H2,1H3,(H,17,18)
InChIKeyGALQIYZUHOXOLW-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[phenyl(thiophen-2-yl)methyl]amino]propanoic acid
CID 66172307
(2R)-N-cyclopropyl-2-phenyl-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051615
ethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 13090015
(2S)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-phenylacetamide
CID 8769458
2-(benzhydrylamino)pentanoic acid
CID 65055273
2-amino-3-methyl-N-[phenyl(thiophen-2-yl)methyl]pentanamide
CID 43708998
2-(2-methoxyethylamino)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 78912542
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051153
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394
(2S)-N-cyclopropyl-2-phenyl-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136339
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543

Frequently Asked Questions

What is the IUPAC name of 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid?
The IUPAC name of 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid (CID 115352761) is 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid?
The canonical SMILES for 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid is CCC(NC(c1ccccc1)c1cccs1)C(=O)O.
What is the InChIKey of 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid?
The InChIKey is GALQIYZUHOXOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-12(15(17)18)16-14(13-9-6-10-19-13)11-7-4-3-5-8-11/h3-10,12,14,16H,2H2,1H3,(H,17,18).
What are the key properties of 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid?
2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 115352761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).