(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid

C16H15NO5S — CID 126439697

IUPAC(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid
SMILESCc1cccc([C@H](NC(=O)c2scc3c2OCCO3)C(=O)O)c1
InChIInChI=1S/C16H15NO5S/c1-9-3-2-4-10(7-9)12(16(19)20)17-15(18)14-13-11(8-23-14)21-5-6-22-13/h2-4,7-8,12H,5-6H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyGKKWOEYJIHNPPG-LBPRGKRZSA-N
MW333.37 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid

(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid (PubChem CID 126439697) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid
PubChem CID126439697
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid
SMILESCc1cccc([C@H](NC(=O)c2scc3c2OCCO3)C(=O)O)c1
InChIInChI=1S/C16H15NO5S/c1-9-3-2-4-10(7-9)12(16(19)20)17-15(18)14-13-11(8-23-14)21-5-6-22-13/h2-4,7-8,12H,5-6H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyGKKWOEYJIHNPPG-LBPRGKRZSA-N
XLogP2.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91765615
2-[(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)amino]-2-(3-methylphenyl)acetic acid
CID 90650027
2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
CID 167846317
N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 166343565
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-[(3-methylbenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 79018523
2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid
CID 166369072
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129468755
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91794318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid (CID 126439697) is (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid is Cc1cccc([C@H](NC(=O)c2scc3c2OCCO3)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid?
The InChIKey is GKKWOEYJIHNPPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-9-3-2-4-10(7-9)12(16(19)20)17-15(18)14-13-11(8-23-14)21-5-6-22-13/h2-4,7-8,12H,5-6H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid?
(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid has a molecular weight of 333.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 126439697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).