4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid

C13H20N2O4S2 — CID 62478952

IUPAC4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-9-14-10(8-21-9)7-20-6-4-12(16)15-11(13(17)18)3-5-19-2/h8,11H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyALHYTMUJGIVBQM-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.68
Rot. Bonds10

About 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid

4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid (PubChem CID 62478952) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
PubChem CID62478952
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-9-14-10(8-21-9)7-20-6-4-12(16)15-11(13(17)18)3-5-19-2/h8,11H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyALHYTMUJGIVBQM-UHFFFAOYSA-N
XLogP1.68
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 43631009
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 42953335
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid (CID 62478952) is 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid is COCCC(NC(=O)CCSCc1csc(C)n1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
The InChIKey is ALHYTMUJGIVBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-14-10(8-21-9)7-20-6-4-12(16)15-11(13(17)18)3-5-19-2/h8,11H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid?
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid is sourced from PubChem (CID 62478952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).