1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

C12H23NO3S — CID 107771724

IUPAC1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESCC(O)C(C)SCCC1CCCC1(N)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-8(14)9(2)17-7-5-10-4-3-6-12(10,13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)
InChIKeySQUMTAGOPJXHGF-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.46
Rot. Bonds6

About 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 107771724) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
PubChem CID107771724
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESCC(O)C(C)SCCC1CCCC1(N)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-8(14)9(2)17-7-5-10-4-3-6-12(10,13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)
InChIKeySQUMTAGOPJXHGF-UHFFFAOYSA-N
XLogP1.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (CID 107771724) is 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is CC(O)C(C)SCCC1CCCC1(N)C(=O)O.
What is the InChIKey of 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is SQUMTAGOPJXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8(14)9(2)17-7-5-10-4-3-6-12(10,13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16).
What are the key properties of 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 261.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107771724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).