2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid

C16H21NO3S2 — CID 120540538

IUPAC2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)CC1CSCCS1
InChIInChI=1S/C16H21NO3S2/c18-15(10-14-12-21-8-9-22-14)17(11-16(19)20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKeyBYKKVTLMUBBMOL-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.38
Rot. Bonds7

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

2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 120540538) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid
PubChem CID120540538
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)CC1CSCCS1
InChIInChI=1S/C16H21NO3S2/c18-15(10-14-12-21-8-9-22-14)17(11-16(19)20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKeyBYKKVTLMUBBMOL-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid with MolForge

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Related Compounds

4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393
2-[[2-(oxan-4-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347295
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
2-[[2-(cyclopropylmethoxy)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347195
2-[2-phenylethyl-(2-phenylmethoxyacetyl)amino]acetic acid
CID 119347329
2-[2-phenylethyl-(2-pyrazol-1-ylacetyl)amino]acetic acid
CID 119347306
2-[2-phenylethyl(4-pyridin-4-ylbutanoyl)amino]acetic acid
CID 20689270
2-[2-phenylethyl(3-phenylmethoxypropanoyl)amino]acetic acid
CID 119347399
2-(1,4-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 75387877
2-[2-phenylethyl-[2-(tetrazol-1-yl)acetyl]amino]acetic acid
CID 119347669
2-[2,3-dihydro-1H-indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 119347606
2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347312

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid (CID 120540538) is 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)CC1CSCCS1.
What is the InChIKey of 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is BYKKVTLMUBBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c18-15(10-14-12-21-8-9-22-14)17(11-16(19)20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20).
What are the key properties of 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 339.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 120540538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).