2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid

C18H25NO4S2 — CID 119192634

IUPAC2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H25NO4S2/c1-13(2)10-19(11-17(21)22)16(20)12-23-15-6-4-14(5-7-15)18-24-8-3-9-25-18/h4-7,13,18H,3,8-12H2,1-2H3,(H,21,22)
InChIKeyXQVIQKMVTXRIOU-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.50
Rot. Bonds8

About 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid

2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 119192634) has the molecular formula C18H25NO4S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid
PubChem CID119192634
Molecular FormulaC18H25NO4S2
Molecular Weight383.54 g/mol
Exact Mass383.12
IUPAC Name2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H25NO4S2/c1-13(2)10-19(11-17(21)22)16(20)12-23-15-6-4-14(5-7-15)18-24-8-3-9-25-18/h4-7,13,18H,3,8-12H2,1-2H3,(H,21,22)
InChIKeyXQVIQKMVTXRIOU-UHFFFAOYSA-N
XLogP3.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid (CID 119192634) is 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)COc1ccc(C2SCCCS2)cc1.
What is the InChIKey of 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is XQVIQKMVTXRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S2/c1-13(2)10-19(11-17(21)22)16(20)12-23-15-6-4-14(5-7-15)18-24-8-3-9-25-18/h4-7,13,18H,3,8-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid?
2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 383.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).