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

C13H15NO3S — CID 167987487

IUPAC3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
SMILESCc1ccc(CNC(Cc2ccoc2)C(=O)O)s1
InChIInChI=1S/C13H15NO3S/c1-9-2-3-11(18-9)7-14-12(13(15)16)6-10-4-5-17-8-10/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
InChIKeyVQENCMWLHVEZPP-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.44
Rot. Bonds6

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

3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid (PubChem CID 167987487) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
PubChem CID167987487
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
SMILESCc1ccc(CNC(Cc2ccoc2)C(=O)O)s1
InChIInChI=1S/C13H15NO3S/c1-9-2-3-11(18-9)7-14-12(13(15)16)6-10-4-5-17-8-10/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
InChIKeyVQENCMWLHVEZPP-UHFFFAOYSA-N
XLogP2.44
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
CID 103248296
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
2-(furan-3-ylmethyl)-3-methylbutanoic acid
CID 83173003
2-(furan-3-ylmethyl)pentanoic acid
CID 12573303
N-[(5-methylthiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012085
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 62058099
2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
CID 113363536
2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid
CID 66735630
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid (CID 167987487) is 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid is Cc1ccc(CNC(Cc2ccoc2)C(=O)O)s1.
What is the InChIKey of 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
The InChIKey is VQENCMWLHVEZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-2-3-11(18-9)7-14-12(13(15)16)6-10-4-5-17-8-10/h2-5,8,12,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid?
3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 167987487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).