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

C15H19NO4S2 — CID 75429449

IUPAC(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)O
InChIInChI=1S/C15H19NO4S2/c1-10(14(18)19)16-13(17)9-20-12-5-3-11(4-6-12)15-21-7-2-8-22-15/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyLBMXGEDDTHJPST-SNVBAGLBSA-N
MW341.45 g/mol
LogP2.52
Rot. Bonds6

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

(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid (PubChem CID 75429449) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
PubChem CID75429449
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Name(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)O
InChIInChI=1S/C15H19NO4S2/c1-10(14(18)19)16-13(17)9-20-12-5-3-11(4-6-12)15-21-7-2-8-22-15/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyLBMXGEDDTHJPST-SNVBAGLBSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 119361444
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
N-(2-amino-1-cyclopropylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119613592
2-[cyclopropyl-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 119202241
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192634
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 9428695
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995301
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 9429421

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid (CID 75429449) is (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid is C[C@@H](NC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
The InChIKey is LBMXGEDDTHJPST-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-10(14(18)19)16-13(17)9-20-12-5-3-11(4-6-12)15-21-7-2-8-22-15/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid?
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid has a molecular weight of 341.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 75429449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).