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

C14H22N2O4S — CID 43353316

IUPAC4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-9(2)7-11(13(18)19)15-12(17)5-4-6-16-10(3)8-21-14(16)20/h8-9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyQERMRDBKUPTAKK-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.61
Rot. Bonds8

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

4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid (PubChem CID 43353316) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
PubChem CID43353316
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-9(2)7-11(13(18)19)15-12(17)5-4-6-16-10(3)8-21-14(16)20/h8-9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyQERMRDBKUPTAKK-UHFFFAOYSA-N
XLogP1.61
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-4-methyl-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]pentanoate
CID 32044513
methyl (2S)-4-methyl-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]pentanoate
CID 32044515
4-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
CID 43170166
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
CID 43171222
5-Amino-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]-5-oxopentanoic acid
CID 43171960
1-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]cyclopentane-1-carboxylic acid
CID 43351049
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 43353475
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43354048
3-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43354053
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetic acid
CID 43354497
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoic acid
CID 43355363
3-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
CID 43356490

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid (CID 43353316) is 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid is Cc1csc(=O)n1CCCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The InChIKey is QERMRDBKUPTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)7-11(13(18)19)15-12(17)5-4-6-16-10(3)8-21-14(16)20/h8-9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid is sourced from PubChem (CID 43353316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).