2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid

C13H20N2O3S — CID 18940496

IUPAC2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
SMILESCc1cc(CN2CCCC2)sc1C(O)C(N)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-8-6-9(7-15-4-2-3-5-15)19-12(8)11(16)10(14)13(17)18/h6,10-11,16H,2-5,7,14H2,1H3,(H,17,18)
InChIKeyFAGKHBGDSKLKTA-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.10
Rot. Bonds5

About 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid

2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid (PubChem CID 18940496) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
PubChem CID18940496
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
SMILESCc1cc(CN2CCCC2)sc1C(O)C(N)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-8-6-9(7-15-4-2-3-5-15)19-12(8)11(16)10(14)13(17)18/h6,10-11,16H,2-5,7,14H2,1H3,(H,17,18)
InChIKeyFAGKHBGDSKLKTA-UHFFFAOYSA-N
XLogP1.10
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid (CID 18940496) is 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid is Cc1cc(CN2CCCC2)sc1C(O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
The InChIKey is FAGKHBGDSKLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8-6-9(7-15-4-2-3-5-15)19-12(8)11(16)10(14)13(17)18/h6,10-11,16H,2-5,7,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 18940496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).