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

C18H23NO4S2 — CID 119202241

IUPAC2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)COc1ccc(C2SCCCS2)cc1)C1CC1
InChIInChI=1S/C18H23NO4S2/c1-12(17(21)22)19(14-5-6-14)16(20)11-23-15-7-3-13(4-8-15)18-24-9-2-10-25-18/h3-4,7-8,12,14,18H,2,5-6,9-11H2,1H3,(H,21,22)
InChIKeyLPHCALNSHUQCHW-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.40
Rot. Bonds7

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

2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid (PubChem CID 119202241) has the molecular formula C18H23NO4S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
PubChem CID119202241
Molecular FormulaC18H23NO4S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC Name2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)COc1ccc(C2SCCCS2)cc1)C1CC1
InChIInChI=1S/C18H23NO4S2/c1-12(17(21)22)19(14-5-6-14)16(20)11-23-15-7-3-13(4-8-15)18-24-9-2-10-25-18/h3-4,7-8,12,14,18H,2,5-6,9-11H2,1H3,(H,21,22)
InChIKeyLPHCALNSHUQCHW-UHFFFAOYSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192634
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
2-[4-(1,3-dithian-2-yl)phenoxy]-N-methyl-N-piperidin-4-ylacetamide
CID 119441718
(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 119361444
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560442
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119371261
2-[4-(1,3-dithian-2-yl)phenoxy]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 55383165
1-(4-aminopiperidin-1-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]ethanone
CID 119373508
2-(4-aminophenoxy)-N-cyclohexyl-N-propan-2-ylacetamide
CID 61028307
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid (CID 119202241) is 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)COc1ccc(C2SCCCS2)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
The InChIKey is LPHCALNSHUQCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S2/c1-12(17(21)22)19(14-5-6-14)16(20)11-23-15-7-3-13(4-8-15)18-24-9-2-10-25-18/h3-4,7-8,12,14,18H,2,5-6,9-11H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid has a molecular weight of 381.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 119202241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).