1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

C13H19NO3S — CID 79587770

IUPAC1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC1CCSCc1ccco1
InChIInChI=1S/C13H19NO3S/c14-13(12(15)16)6-1-3-10(13)5-8-18-9-11-4-2-7-17-11/h2,4,7,10H,1,3,5-6,8-9,14H2,(H,15,16)
InChIKeyXQQFXRMOHQLUSR-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.49
Rot. Bonds6

About 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 79587770) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
PubChem CID79587770
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC1CCSCc1ccco1
InChIInChI=1S/C13H19NO3S/c14-13(12(15)16)6-1-3-10(13)5-8-18-9-11-4-2-7-17-11/h2,4,7,10H,1,3,5-6,8-9,14H2,(H,15,16)
InChIKeyXQQFXRMOHQLUSR-UHFFFAOYSA-N
XLogP2.49
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (CID 79587770) is 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCCC1CCSCc1ccco1.
What is the InChIKey of 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is XQQFXRMOHQLUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-13(12(15)16)6-1-3-10(13)5-8-18-9-11-4-2-7-17-11/h2,4,7,10H,1,3,5-6,8-9,14H2,(H,15,16).
What are the key properties of 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79587770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).