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

C11H17NO2S — CID 103259614

IUPAC5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
SMILESCc1ccsc1CNCCCCC(=O)O
InChIInChI=1S/C11H17NO2S/c1-9-5-7-15-10(9)8-12-6-3-2-4-11(13)14/h5,7,12H,2-4,6,8H2,1H3,(H,13,14)
InChIKeyNHDMNNGUHWEUFE-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.40
Rot. Bonds7

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

5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid (PubChem CID 103259614) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
PubChem CID103259614
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
SMILESCc1ccsc1CNCCCCC(=O)O
InChIInChI=1S/C11H17NO2S/c1-9-5-7-15-10(9)8-12-6-3-2-4-11(13)14/h5,7,12H,2-4,6,8H2,1H3,(H,13,14)
InChIKeyNHDMNNGUHWEUFE-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
4-[(3-aminothiophen-2-yl)methylamino]butanoic acid
CID 66387769
4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122008876
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115220368
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731
2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894827
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
2-[(3-methylthiophen-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400029
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
2-butylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 106512473

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid (CID 103259614) is 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid is Cc1ccsc1CNCCCCC(=O)O.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid?
The InChIKey is NHDMNNGUHWEUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9-5-7-15-10(9)8-12-6-3-2-4-11(13)14/h5,7,12H,2-4,6,8H2,1H3,(H,13,14).
What are the key properties of 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid?
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid has a molecular weight of 227.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid is sourced from PubChem (CID 103259614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).