3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid

C10H18N2O5S — CID 119237341

IUPAC3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCN1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-8(10(14)15)7-11-9(13)3-5-12-4-2-6-18(12,16)17/h8H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyGCFPJNNPABXDQN-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.75
Rot. Bonds6

About 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid

3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid (PubChem CID 119237341) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid
PubChem CID119237341
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCN1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-8(10(14)15)7-11-9(13)3-5-12-4-2-6-18(12,16)17/h8H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyGCFPJNNPABXDQN-UHFFFAOYSA-N
XLogP-0.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]propanoic acid
CID 119244358
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188476
5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
CID 116814539
N-butan-2-yl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687817
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120811561
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
CID 119372514
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide
CID 120654491
N-tert-butyl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687876
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]propan-2-ol
CID 104594532
2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348327
N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide;hydrochloride
CID 119620473
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid (CID 119237341) is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid is CC(CNC(=O)CCN1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid?
The InChIKey is GCFPJNNPABXDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-8(10(14)15)7-11-9(13)3-5-12-4-2-6-18(12,16)17/h8H,2-7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid?
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119237341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).