(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid

C22H24F2N2O4S — CID 162169953

IUPAC(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid
SMILESN[C@H](CC(=O)O)Cc1ccc(F)c(F)c1.N[C@H](CC(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C12H13NO2S.C10H11F2NO2/c13-9(6-12(14)15)5-8-7-16-11-4-2-1-3-10(8)11;11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-4,7,9H,5-6,13H2,(H,14,15);1-2,4,7H,3,5,13H2,(H,14,15)/t9-;7-/m00/s1
InChIKeyZNQRHAZTNJERBT-ANNIYNITSA-N
MW450.51 g/mol
LogP3.56
Rot. Bonds8

About (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid

(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid (PubChem CID 162169953) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid
PubChem CID162169953
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid
SMILESN[C@H](CC(=O)O)Cc1ccc(F)c(F)c1.N[C@H](CC(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C12H13NO2S.C10H11F2NO2/c13-9(6-12(14)15)5-8-7-16-11-4-2-1-3-10(8)11;11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-4,7,9H,5-6,13H2,(H,14,15);1-2,4,7H,3,5,13H2,(H,14,15)/t9-;7-/m00/s1
InChIKeyZNQRHAZTNJERBT-ANNIYNITSA-N
XLogP3.56
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzothiophen-3-yl)-3-(3-methylphenyl)propan-2-amine
CID 63737079
4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
CID 166792223
[2-(1-benzothiophen-3-yl)-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105197098
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 63736733
(3S)-3-amino-4-naphthalen-2-ylbutanoic acid
CID 2761622
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid?
The IUPAC name of (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid (CID 162169953) is (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid is N[C@H](CC(=O)O)Cc1ccc(F)c(F)c1.N[C@H](CC(=O)O)Cc1csc2ccccc12.
What is the InChIKey of (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid?
The InChIKey is ZNQRHAZTNJERBT-ANNIYNITSA-N. The full InChI is InChI=1S/C12H13NO2S.C10H11F2NO2/c13-9(6-12(14)15)5-8-7-16-11-4-2-1-3-10(8)11;11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-4,7,9H,5-6,13H2,(H,14,15);1-2,4,7H,3,5,13H2,(H,14,15)/t9-;7-/m00/s1.
What are the key properties of (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid?
(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid has a molecular weight of 450.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid is sourced from PubChem (CID 162169953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).