(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C16H18O4S — CID 91666105

IUPAC(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C16H18O4S/c1-16(2,3)20-15(19)12(14(17)18)9-11-8-10-6-4-5-7-13(10)21-11/h4-8,12H,9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyNAEUASOLZCVRGP-LBPRGKRZSA-N
MW306.38 g/mol
LogP3.49
Rot. Bonds4

About (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 91666105) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID91666105
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C16H18O4S/c1-16(2,3)20-15(19)12(14(17)18)9-11-8-10-6-4-5-7-13(10)21-11/h4-8,12H,9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyNAEUASOLZCVRGP-LBPRGKRZSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
CID 158692815
propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77397308
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 91206884
dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate
CID 90934101
ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
CID 59072893
1-(1-benzothiophen-2-yl)propan-2-ylhydrazine
CID 119083055
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 91666105) is (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@H](Cc1cc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is NAEUASOLZCVRGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18O4S/c1-16(2,3)20-15(19)12(14(17)18)9-11-8-10-6-4-5-7-13(10)21-11/h4-8,12H,9H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 306.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 91666105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).