methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate

C9H14N2O3S — CID 106380796

IUPACmethyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-14-8(12)3-2-4-10-5-7-6-15-9(13)11-7/h6,10H,2-5H2,1H3,(H,11,13)
InChIKeyQALMZGNPFXWDTF-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.48
Rot. Bonds6

About methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate

methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate (PubChem CID 106380796) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
PubChem CID106380796
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Namemethyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-14-8(12)3-2-4-10-5-7-6-15-9(13)11-7/h6,10H,2-5H2,1H3,(H,11,13)
InChIKeyQALMZGNPFXWDTF-UHFFFAOYSA-N
XLogP0.48
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
CID 37827476
Ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate
CID 60667777
ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106379554
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid
CID 106379892
methyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380540
methyl 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380654
ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380668
N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanamide
CID 106380694
methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380780
methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380801
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 106380839
4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380853

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate (CID 106380796) is methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate is COC(=O)CCCNCc1csc(=O)[nH]1.
What is the InChIKey of methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
The InChIKey is QALMZGNPFXWDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-14-8(12)3-2-4-10-5-7-6-15-9(13)11-7/h6,10H,2-5H2,1H3,(H,11,13).
What are the key properties of methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate has a molecular weight of 230.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 106380796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).