2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid

C16H18N2O5S — CID 119223643

IUPAC2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(OCc2cscn2)c(OC)c1)C(=O)O
InChIInChI=1S/C16H18N2O5S/c1-3-12(16(20)21)18-15(19)10-4-5-13(14(6-10)22-2)23-7-11-8-24-9-17-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQRSHIXWTZSVKOC-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.32
Rot. Bonds8

About 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid

2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid (PubChem CID 119223643) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid
PubChem CID119223643
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(OCc2cscn2)c(OC)c1)C(=O)O
InChIInChI=1S/C16H18N2O5S/c1-3-12(16(20)21)18-15(19)10-4-5-13(14(6-10)22-2)23-7-11-8-24-9-17-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQRSHIXWTZSVKOC-UHFFFAOYSA-N
XLogP2.32
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]-3-methylpentanoic acid
CID 119211791
N-(2-hydroxypropyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 78855067
N-(4-iodophenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55577321
N-(2,4-dimethoxyphenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46577798
N-[1-(3-acetamidophenyl)ethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46580477
2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 56500354
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55570650
ethyl N-[1-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]-4-methylpentan-2-yl]carbamate
CID 55654844
3-methoxy-N-[4-[(2-methoxyacetyl)amino]phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 37436089
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46586430
3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 16769585
3-methoxy-N-(1-methylpiperidin-4-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55824873

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid?
The IUPAC name of 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid (CID 119223643) is 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid is CCC(NC(=O)c1ccc(OCc2cscn2)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid?
The InChIKey is QRSHIXWTZSVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-12(16(20)21)18-15(19)10-4-5-13(14(6-10)22-2)23-7-11-8-24-9-17-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid?
2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid has a molecular weight of 350.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119223643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).