3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid

C16H19NO4S — CID 120520152

IUPAC3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)N(CCC(=O)O)C(C)C)s2)o1
InChIInChI=1S/C16H19NO4S/c1-10(2)17(9-8-15(18)19)16(20)14-7-6-13(22-14)12-5-4-11(3)21-12/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyWDMCYHWOGRTXJO-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.64
Rot. Bonds6

About 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid

3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 120520152) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID120520152
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)N(CCC(=O)O)C(C)C)s2)o1
InChIInChI=1S/C16H19NO4S/c1-10(2)17(9-8-15(18)19)16(20)14-7-6-13(22-14)12-5-4-11(3)21-12/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyWDMCYHWOGRTXJO-UHFFFAOYSA-N
XLogP3.64
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid (CID 120520152) is 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid is Cc1ccc(-c2ccc(C(=O)N(CCC(=O)O)C(C)C)s2)o1.
What is the InChIKey of 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is WDMCYHWOGRTXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10(2)17(9-8-15(18)19)16(20)14-7-6-13(22-14)12-5-4-11(3)21-12/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120520152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).