4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid

C13H18N2O5S — CID 62478757

IUPAC4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CN(C)C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-15(12(17)10-4-3-7-21-10)8-11(16)14-9(13(18)19)5-6-20-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyXKNXVNAMROJNLL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.43
Rot. Bonds8

About 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid

4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid (PubChem CID 62478757) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
PubChem CID62478757
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CN(C)C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-15(12(17)10-4-3-7-21-10)8-11(16)14-9(13(18)19)5-6-20-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyXKNXVNAMROJNLL-UHFFFAOYSA-N
XLogP0.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]hexanoic acid
CID 107144518
(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 107821254
N-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 86985377
2-cyclopropyl-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 62695136
2-hydroxy-3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]propanoic acid
CID 66167883
N-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 79252389
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
N-[2-[(3-hydroxy-4-methylpentyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 111460860
N-[2-[2-hydroxyethyl(2-methoxyethyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 115772717
(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 107821764
4-methoxy-2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 62479640

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid (CID 62478757) is 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid is COCCC(NC(=O)CN(C)C(=O)c1cccs1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
The InChIKey is XKNXVNAMROJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(12(17)10-4-3-7-21-10)8-11(16)14-9(13(18)19)5-6-20-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 62478757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).