4-[(3-methylthiophen-2-yl)methylamino]butanoic acid

C10H15NO2S — CID 51888577

IUPAC4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCc1ccsc1CNCCCC(=O)O
InChIInChI=1S/C10H15NO2S/c1-8-4-6-14-9(8)7-11-5-2-3-10(12)13/h4,6,11H,2-3,5,7H2,1H3,(H,12,13)
InChIKeyMNNYQWIIIMJULO-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.01
Rot. Bonds6

About 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid

4-[(3-methylthiophen-2-yl)methylamino]butanoic acid (PubChem CID 51888577) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
PubChem CID51888577
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCc1ccsc1CNCCCC(=O)O
InChIInChI=1S/C10H15NO2S/c1-8-4-6-14-9(8)7-11-5-2-3-10(12)13/h4,6,11H,2-3,5,7H2,1H3,(H,12,13)
InChIKeyMNNYQWIIIMJULO-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.01
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]-4-oxobutanoic acid
CID 2811524
3-(Thiophen-2-ylmethylamino)propanoic acid
CID 3308288
3-[(3-Methyl-thiophen-2-ylmethyl)-amino]-propan-1-ol
CID 3151939
Thenylalanine
CID 51690905
(3R)-3-[(3-ethylthiophene-2-carbonyl)amino]butanoic acid
CID 138038047
N-(thiophen-2-ylmethyl)propan-1-amine;2,2,2-trifluoroacetic acid
CID 177706258
4-(Thiophen-2-ylformamido)butanoic acid
CID 3149370
4-[(4-Fluoro-3-thiophen-2-ylphenyl)methylamino]butanoic acid
CID 61103624
1-[(3-Methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061112
3,3,3-Trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid
CID 103237400
2-[[(4,5-Dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103252249
3,3,3-Trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid
CID 103259638

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid (CID 51888577) is 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid is Cc1ccsc1CNCCCC(=O)O.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The InChIKey is MNNYQWIIIMJULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-8-4-6-14-9(8)7-11-5-2-3-10(12)13/h4,6,11H,2-3,5,7H2,1H3,(H,12,13).
What are the key properties of 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid has a molecular weight of 213.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 51888577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).