3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid

C10H15NO3S — CID 103248296

IUPAC3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
SMILESCOCC(NCc1ccc(C)s1)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-7-3-4-8(15-7)5-11-9(6-14-2)10(12)13/h3-4,9,11H,5-6H2,1-2H3,(H,12,13)
InChIKeyIQSWAVHMJHVBCT-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.25
Rot. Bonds6

About 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid

3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid (PubChem CID 103248296) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
PubChem CID103248296
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
SMILESCOCC(NCc1ccc(C)s1)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-7-3-4-8(15-7)5-11-9(6-14-2)10(12)13/h3-4,9,11H,5-6H2,1-2H3,(H,12,13)
InChIKeyIQSWAVHMJHVBCT-UHFFFAOYSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
(2R)-1-methoxy-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 28612946
N-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methylamino]propanamide
CID 62056243
3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
CID 167987487
2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid
CID 107232541
2-amino-4-methoxy-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 62475607
3-methoxy-2-(1,2-oxazol-3-ylmethylamino)propanoic acid
CID 103259741
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 60776039
2-[(5-cyanothiophen-2-yl)methylamino]-3-methoxypropanamide
CID 115774710
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-3-methoxypropanoic acid
CID 81082349
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 103243312

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid (CID 103248296) is 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid is COCC(NCc1ccc(C)s1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
The InChIKey is IQSWAVHMJHVBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-7-3-4-8(15-7)5-11-9(6-14-2)10(12)13/h3-4,9,11H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 103248296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).