(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid

C16H22N2O5S — CID 119368089

IUPAC(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C16H22N2O5S/c1-10(2)14(16(20)21)17-15(19)13-6-5-12(9-11(13)3)18-7-4-8-24(18,22)23/h5-6,9-10,14H,4,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m1/s1
InChIKeyGLTUZLRVIMDGIG-CQSZACIVSA-N
MW354.43 g/mol
LogP1.37
Rot. Bonds5

About (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid

(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid (PubChem CID 119368089) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
PubChem CID119368089
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C16H22N2O5S/c1-10(2)14(16(20)21)17-15(19)13-6-5-12(9-11(13)3)18-7-4-8-24(18,22)23/h5-6,9-10,14H,4,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m1/s1
InChIKeyGLTUZLRVIMDGIG-CQSZACIVSA-N
XLogP1.37
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
CID 119942706
(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
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
N-(3-benzamido-4-methylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130016
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
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)-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
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 (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid (CID 119368089) is (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid is Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is GLTUZLRVIMDGIG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10(2)14(16(20)21)17-15(19)13-6-5-12(9-11(13)3)18-7-4-8-24(18,22)23/h5-6,9-10,14H,4,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).