4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid

C13H20N2O4S — CID 120702123

IUPAC4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9-14-10(8-20-9)4-3-5-12(16)15-11(13(17)18)6-7-19-2/h8,11H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXGUMURJIAGPNBW-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.38
Rot. Bonds9

About 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid

4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid (PubChem CID 120702123) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
PubChem CID120702123
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9-14-10(8-20-9)4-3-5-12(16)15-11(13(17)18)6-7-19-2/h8,11H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXGUMURJIAGPNBW-UHFFFAOYSA-N
XLogP1.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952
(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
CID 120530618
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
CID 120702808
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 103243312
N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332684
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024
3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 120530265

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid (CID 120702123) is 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid is COCCC(NC(=O)CCCc1csc(C)n1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
The InChIKey is XGUMURJIAGPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-14-10(8-20-9)4-3-5-12(16)15-11(13(17)18)6-7-19-2/h8,11H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 120702123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).