(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid

C12H13NO2S — CID 24820282

IUPAC(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
SMILESN[C@@H](CC(=O)O)Cc1cc2ccccc2s1
InChIInChI=1S/C12H13NO2S/c13-9(7-12(14)15)6-10-5-8-3-1-2-4-11(8)16-10/h1-5,9H,6-7,13H2,(H,14,15)/t9-/m1/s1
InChIKeyHFYGAKHGQBKDGV-SECBINFHSA-N
MW235.31 g/mol
LogP2.25
Rot. Bonds4

About (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid

(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid (PubChem CID 24820282) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
PubChem CID24820282
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
SMILESN[C@@H](CC(=O)O)Cc1cc2ccccc2s1
InChIInChI=1S/C12H13NO2S/c13-9(7-12(14)15)6-10-5-8-3-1-2-4-11(8)16-10/h1-5,9H,6-7,13H2,(H,14,15)/t9-/m1/s1
InChIKeyHFYGAKHGQBKDGV-SECBINFHSA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
CID 29413738
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
(3S)-3-amino-4-naphthalen-2-ylbutanoic acid
CID 2761622
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
CID 22858851
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054
1-(1-benzothiophen-2-yl)propan-2-ylhydrazine
CID 119083055
1-benzothiophen-2-ylmethanamine;hydroiodide
CID 175928794
2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
CID 144532145
1-(1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194308
4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
CID 158692815

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid (CID 24820282) is (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid is N[C@@H](CC(=O)O)Cc1cc2ccccc2s1.
What is the InChIKey of (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid?
The InChIKey is HFYGAKHGQBKDGV-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO2S/c13-9(7-12(14)15)6-10-5-8-3-1-2-4-11(8)16-10/h1-5,9H,6-7,13H2,(H,14,15)/t9-/m1/s1.
What are the key properties of (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid?
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid is sourced from PubChem (CID 24820282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).