2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid

C12H22N2O5S — CID 119188476

IUPAC2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCN1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-9(2)8-10(12(16)17)13-11(15)4-6-14-5-3-7-20(14,18)19/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyIMQWWHCVTAPLHR-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.03
Rot. Bonds7

About 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid

2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid (PubChem CID 119188476) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
PubChem CID119188476
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCN1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-9(2)8-10(12(16)17)13-11(15)4-6-14-5-3-7-20(14,18)19/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyIMQWWHCVTAPLHR-UHFFFAOYSA-N
XLogP0.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.03
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-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
CID 52983772
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119237341
4-methyl-2-[3-(3-methylpiperidin-1-yl)propanoylamino]pentanoic acid
CID 52983770
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoic acid
CID 43170163
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548156
2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 82042989
(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoic acid
CID 118184263
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
5-(1,1-dioxothiazinan-2-yl)-2-methylpentanoic acid
CID 116814539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid (CID 119188476) is 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCN1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is IMQWWHCVTAPLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-9(2)8-10(12(16)17)13-11(15)4-6-14-5-3-7-20(14,18)19/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid?
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119188476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).