5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid

C17H21NO3S — CID 18607075

IUPAC5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C[C@@H](C)NC[C@H](O)c2ccccc2)sc1C(=O)O
InChIInChI=1S/C17H21NO3S/c1-11-8-14(22-16(11)17(20)21)9-12(2)18-10-15(19)13-6-4-3-5-7-13/h3-8,12,15,18-19H,9-10H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyRIQRECJMNVEXJX-DOMZBBRYSA-N
MW319.43 g/mol
LogP3.01
Rot. Bonds7

About 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid

5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 18607075) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid
PubChem CID18607075
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C[C@@H](C)NC[C@H](O)c2ccccc2)sc1C(=O)O
InChIInChI=1S/C17H21NO3S/c1-11-8-14(22-16(11)17(20)21)9-12(2)18-10-15(19)13-6-4-3-5-7-13/h3-8,12,15,18-19H,9-10H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyRIQRECJMNVEXJX-DOMZBBRYSA-N
XLogP3.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-phenylethanol
CID 23322164
(1R)-2-[[(2R)-1-(3-methylphenyl)propan-2-yl]amino]-1-phenylethanol
CID 54165466
2-[(2-hydroxy-2-phenylethyl)amino]propan-1-ol
CID 60886442
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846
1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone
CID 56607591
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051
2-(nonan-2-ylamino)-1-phenylethanol
CID 43499169
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
CID 54381309
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24895360
2-(3-methylbutan-2-ylamino)-1-phenylethanol
CID 12904820

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid (CID 18607075) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid is Cc1cc(C[C@@H](C)NC[C@H](O)c2ccccc2)sc1C(=O)O.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is RIQRECJMNVEXJX-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11-8-14(22-16(11)17(20)21)9-12(2)18-10-15(19)13-6-4-3-5-7-13/h3-8,12,15,18-19H,9-10H2,1-2H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid?
5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 18607075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).