methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate

C14H17NO3S — CID 99834934

IUPACmethyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NCc1csc2ccccc12)[C@H](C)O
InChIInChI=1S/C14H17NO3S/c1-9(16)13(14(17)18-2)15-7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8-9,13,15-16H,7H2,1-2H3/t9-,13+/m0/s1
InChIKeyYJZZQXPGCIOSBL-TVQRCGJNSA-N
MW279.36 g/mol
LogP1.91
Rot. Bonds5

About methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate

methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate (PubChem CID 99834934) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
PubChem CID99834934
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NCc1csc2ccccc12)[C@H](C)O
InChIInChI=1S/C14H17NO3S/c1-9(16)13(14(17)18-2)15-7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8-9,13,15-16H,7H2,1-2H3/t9-,13+/m0/s1
InChIKeyYJZZQXPGCIOSBL-TVQRCGJNSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834994
methyl (2R,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834996
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
2-amino-N-(1-benzothiophen-3-ylmethyl)-3-methoxypropanamide
CID 120986246
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
CID 115633123

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate (CID 99834934) is methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate is COC(=O)[C@H](NCc1csc2ccccc12)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate?
The InChIKey is YJZZQXPGCIOSBL-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(16)13(14(17)18-2)15-7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8-9,13,15-16H,7H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate?
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate has a molecular weight of 279.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate is sourced from PubChem (CID 99834934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).