(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid

C15H19NO2S — CID 94550244

IUPAC(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCc1csc2ccccc12)C(=O)O
InChIInChI=1S/C15H19NO2S/c1-10(2)7-13(15(17)18)16-8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyIICTZYWRHZTCTB-CYBMUJFWSA-N
MW277.39 g/mol
LogP3.49
Rot. Bonds6

About (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid

(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid (PubChem CID 94550244) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
PubChem CID94550244
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCc1csc2ccccc12)C(=O)O
InChIInChI=1S/C15H19NO2S/c1-10(2)7-13(15(17)18)16-8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyIICTZYWRHZTCTB-CYBMUJFWSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
CID 120968771
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
1-(1-benzothiophen-3-ylmethylamino)-4-methylpentan-2-ol
CID 103631658
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
CID 140518639
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid (CID 94550244) is (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid is CC(C)C[C@@H](NCc1csc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid?
The InChIKey is IICTZYWRHZTCTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-10(2)7-13(15(17)18)16-8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid?
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid has a molecular weight of 277.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid is sourced from PubChem (CID 94550244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).