3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid

C15H19NO3S2 — CID 120528850

IUPAC3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid
SMILESO=C(CC1CSCCS1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO3S2/c17-14(8-12-10-20-6-7-21-12)16-9-13(15(18)19)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)
InChIKeyLIHYFKOOEDHTHP-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.21
Rot. Bonds6

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

3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid (PubChem CID 120528850) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid
PubChem CID120528850
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid
SMILESO=C(CC1CSCCS1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO3S2/c17-14(8-12-10-20-6-7-21-12)16-9-13(15(18)19)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)
InChIKeyLIHYFKOOEDHTHP-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylpropanoic acid
CID 65157429
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-2-phenylpropanoic acid
CID 119254834
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532107
2-phenyl-3-(1,3-thiazolidine-4-carbonylamino)propanoic acid
CID 55128819
3-[[2-(1-aminocyclopentyl)acetyl]amino]-2-phenylpropanoic acid
CID 64679346
3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-phenylpropanoic acid
CID 62884019
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
2-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 62883842

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid (CID 120528850) is 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid is O=C(CC1CSCCS1)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is LIHYFKOOEDHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c17-14(8-12-10-20-6-7-21-12)16-9-13(15(18)19)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid?
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 325.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120528850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).