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

C13H20N2O4S — CID 81064889

IUPAC3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9(6-12(17)18)7-14-11(16)4-3-5-15-10(2)8-20-13(15)19/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyGFEYALCWQRYSGX-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.23
Rot. Bonds8

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

3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (PubChem CID 81064889) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
PubChem CID81064889
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9(6-12(17)18)7-14-11(16)4-3-5-15-10(2)8-20-13(15)19/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyGFEYALCWQRYSGX-UHFFFAOYSA-N
XLogP1.23
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid
CID 65219440
N-[(2R)-1-hydroxypropan-2-yl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 79027328
ethyl 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
CID 61344759
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 29225382
4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
CID 119352737
N-[(1-hydroxycyclohexyl)methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 65114101
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 115362655
N-[(1S)-1-(furan-2-yl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 39966737
(2R)-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 104906174
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 103800672
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 114751204
N-[(2-hydroxycyclohexyl)methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 64913009

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (CID 81064889) is 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is Cc1csc(=O)n1CCCC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is GFEYALCWQRYSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(6-12(17)18)7-14-11(16)4-3-5-15-10(2)8-20-13(15)19/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 81064889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).