3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid

C12H18N2O3S — CID 119212051

IUPAC3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCc1nccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-8(2)11(12(16)17)14-9(15)4-5-10-13-6-7-18-10/h6-8,11H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYVJCJSHSRMPCHX-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.69
Rot. Bonds7

About 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid

3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid (PubChem CID 119212051) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
PubChem CID119212051
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCc1nccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-8(2)11(12(16)17)14-9(15)4-5-10-13-6-7-18-10/h6-8,11H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYVJCJSHSRMPCHX-UHFFFAOYSA-N
XLogP1.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-3-(1,3-thiazol-2-yl)propanamide
CID 110388295
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
CID 120702808
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
1-(1,3-thiazol-2-yl)pentan-3-one
CID 58326627
(2S,3R)-2-[3-(3-methoxy-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid
CID 75489463
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
CID 54963020
2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
CID 43183434
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid (CID 119212051) is 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCc1nccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid?
The InChIKey is YVJCJSHSRMPCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-8(2)11(12(16)17)14-9(15)4-5-10-13-6-7-18-10/h6-8,11H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid?
3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119212051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).