4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid

C9H12N2O3S — CID 61281009

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
SMILESCc1ncc(CNC(=O)CCC(=O)O)s1
InChIInChI=1S/C9H12N2O3S/c1-6-10-4-7(15-6)5-11-8(12)2-3-9(13)14/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyZSDGDVBPWOTSTC-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.93
Rot. Bonds5

About 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid

4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid (PubChem CID 61281009) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
PubChem CID61281009
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
SMILESCc1ncc(CNC(=O)CCC(=O)O)s1
InChIInChI=1S/C9H12N2O3S/c1-6-10-4-7(15-6)5-11-8(12)2-3-9(13)14/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyZSDGDVBPWOTSTC-UHFFFAOYSA-N
XLogP0.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]butanoic acid
CID 122127417
N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 61224770
2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 61225145
N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61381257
3-[(2-Ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 70820747
N-(1,3-thiazol-5-ylmethyl)butanamide
CID 104579086
3-[(2-Ethyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 115731008
3-[5-(Aminomethyl)-1,3-thiazol-2-yl]propanoic acid
CID 126637144
3-[5-(Aminomethyl)-1,3-thiazol-2-yl]propanoic acid;methanamine
CID 144584795
N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;molecular hydrogen
CID 171523063
ethane;N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 171523421
N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 39855037

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid (CID 61281009) is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid is Cc1ncc(CNC(=O)CCC(=O)O)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is ZSDGDVBPWOTSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6-10-4-7(15-6)5-11-8(12)2-3-9(13)14/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61281009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).