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

C14H22N2O4S — CID 65219440

IUPAC2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-5-11(13(18)19)8-15-12(17)6-4-7-16-10(2)9-21-14(16)20/h9,11H,3-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXBTYFDIJVAOUIM-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.62
Rot. Bonds9

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

2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid (PubChem CID 65219440) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid
PubChem CID65219440
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-5-11(13(18)19)8-15-12(17)6-4-7-16-10(2)9-21-14(16)20/h9,11H,3-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXBTYFDIJVAOUIM-UHFFFAOYSA-N
XLogP1.62
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]pentanoic acid
CID 65218357
3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 81064889
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
(2R)-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 104906174
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 115362655
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
2-[(heptanoylamino)methyl]pentanoic acid
CID 65218946
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 29225382
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713
4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
CID 119352737

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid (CID 65219440) is 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid is CCCC(CNC(=O)CCCn1c(C)csc1=O)C(=O)O.
What is the InChIKey of 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid?
The InChIKey is XBTYFDIJVAOUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-5-11(13(18)19)8-15-12(17)6-4-7-16-10(2)9-21-14(16)20/h9,11H,3-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid?
2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65219440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).