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

C16H21NO3S2 — CID 120532107

IUPAC3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)NC(=O)CC1CSCCS1
InChIInChI=1S/C16H21NO3S2/c1-11-4-2-3-5-13(11)14(9-16(19)20)17-15(18)8-12-10-21-6-7-22-12/h2-5,12,14H,6-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyDOALSFAALBMHDJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.87
Rot. Bonds6

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

3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 120532107) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID120532107
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)NC(=O)CC1CSCCS1
InChIInChI=1S/C16H21NO3S2/c1-11-4-2-3-5-13(11)14(9-16(19)20)17-15(18)8-12-10-21-6-7-22-12/h2-5,12,14H,6-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyDOALSFAALBMHDJ-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 125136898
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
N-[2-methyl-1-(2-methylphenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939067
(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
CID 124693717
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124693975
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532109
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid (CID 120532107) is 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C(CC(=O)O)NC(=O)CC1CSCCS1.
What is the InChIKey of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is DOALSFAALBMHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-11-4-2-3-5-13(11)14(9-16(19)20)17-15(18)8-12-10-21-6-7-22-12/h2-5,12,14H,6-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 339.48 g/mol, XLogP of 2.87, 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]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 120532107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).