4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid

C13H20N2O3S — CID 119252885

IUPAC4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)5-10(13(17)18)6-14-12(16)4-3-11-7-19-8-15-11/h7-10H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKGIZUBKLBGPGEM-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.94
Rot. Bonds8

About 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid

4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid (PubChem CID 119252885) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
PubChem CID119252885
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)5-10(13(17)18)6-14-12(16)4-3-11-7-19-8-15-11/h7-10H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKGIZUBKLBGPGEM-UHFFFAOYSA-N
XLogP1.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119245539
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
N-[2-(methylamino)ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 119501389
2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253210
2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119249357
tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 97254652
N-prop-2-enyl-3-(1,3-thiazol-4-yl)propanamide
CID 110679374
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
4-methyl-2-[[3-(thiophene-3-carbonylamino)propanoylamino]methyl]pentanoic acid
CID 119252831
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
4-methyl-2-[[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]pentanoic acid
CID 119253516

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid (CID 119252885) is 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid is CC(C)CC(CNC(=O)CCc1cscn1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid?
The InChIKey is KGIZUBKLBGPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)5-10(13(17)18)6-14-12(16)4-3-11-7-19-8-15-11/h7-10H,3-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid?
4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 119252885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).