2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid

C12H19NO3S — CID 82893950

IUPAC2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)[C@@H](CO)NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H19NO3S/c1-8(2)11(7-14)13-6-10-4-3-9(17-10)5-12(15)16/h3-4,8,11,13-14H,5-7H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyLMZALSRCOFPNGL-LLVKDONJSA-N
MW257.35 g/mol
LogP1.48
Rot. Bonds7

About 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82893950) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82893950
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)[C@@H](CO)NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H19NO3S/c1-8(2)11(7-14)13-6-10-4-3-9(17-10)5-12(15)16/h3-4,8,11,13-14H,5-7H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyLMZALSRCOFPNGL-LLVKDONJSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 107862137
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
2-[5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 113498991
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623
2-[5-(hydroxymethyl)thiophen-2-yl]acetic acid
CID 82885627
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802
2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82886720
2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 114158445
2-[5-[[5-(diethylamino)pentan-2-ylamino]methyl]thiophen-2-yl]acetic acid
CID 82886272
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82888377

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid (CID 82893950) is 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid is CC(C)[C@@H](CO)NCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is LMZALSRCOFPNGL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(2)11(7-14)13-6-10-4-3-9(17-10)5-12(15)16/h3-4,8,11,13-14H,5-7H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 257.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82893950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).