(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid

C14H18N2O5S — CID 119942706

IUPAC(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-9-8-11(16-6-3-7-22(16,20)21)4-5-12(9)13(17)15-10(2)14(18)19/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyFTWURBOISUXEBQ-JTQLQIEISA-N
MW326.37 g/mol
LogP0.74
Rot. Bonds4

About (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid

(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid (PubChem CID 119942706) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
PubChem CID119942706
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H18N2O5S/c1-9-8-11(16-6-3-7-22(16,20)21)4-5-12(9)13(17)15-10(2)14(18)19/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyFTWURBOISUXEBQ-JTQLQIEISA-N
XLogP0.74
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
CID 119368089
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-4-methylpentanoic acid
CID 119363037
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
CID 63653009
N-(3-benzamido-4-methylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130016
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 139003731
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
CID 154743912
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448189
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(ethylaminomethyl)phenyl]-2-methylbenzamide
CID 119440347
N-(3-amino-4-methoxyphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 119420115
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120601464
2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid (CID 119942706) is (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid is Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid?
The InChIKey is FTWURBOISUXEBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9-8-11(16-6-3-7-22(16,20)21)4-5-12(9)13(17)15-10(2)14(18)19/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid?
(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 119942706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).