2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

C18H25NO6S — CID 120524935

IUPAC2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C2CCCCS2(=O)=O)C(=O)O)cc1
InChIInChI=1S/C18H25NO6S/c1-2-25-15-8-6-13(7-9-15)11-14(18(21)22)12-19-17(20)16-5-3-4-10-26(16,23)24/h6-9,14,16H,2-5,10-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyNNRQFELHIKTCOG-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.41
Rot. Bonds8

About 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 120524935) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID120524935
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C2CCCCS2(=O)=O)C(=O)O)cc1
InChIInChI=1S/C18H25NO6S/c1-2-25-15-8-6-13(7-9-15)11-14(18(21)22)12-19-17(20)16-5-3-4-10-26(16,23)24/h6-9,14,16H,2-5,10-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyNNRQFELHIKTCOG-UHFFFAOYSA-N
XLogP1.41
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269
(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 124684368
2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232045
2-[(4-ethoxyphenyl)methyl]-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119231937
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 120524935) is 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(CC(CNC(=O)C2CCCCS2(=O)=O)C(=O)O)cc1.
What is the InChIKey of 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is NNRQFELHIKTCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-2-25-15-8-6-13(7-9-15)11-14(18(21)22)12-19-17(20)16-5-3-4-10-26(16,23)24/h6-9,14,16H,2-5,10-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 120524935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).