1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid

C12H23NO3S — CID 79583251

IUPAC1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESCC(CO)CSCCC1CCCC1(N)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(7-14)8-17-6-4-10-3-2-5-12(10,13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16)
InChIKeyBGRBBIZMZMZECW-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.32
Rot. Bonds7

About 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid

1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid (PubChem CID 79583251) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid
PubChem CID79583251
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESCC(CO)CSCCC1CCCC1(N)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(7-14)8-17-6-4-10-3-2-5-12(10,13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16)
InChIKeyBGRBBIZMZMZECW-UHFFFAOYSA-N
XLogP1.32
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
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-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid (CID 79583251) is 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid is CC(CO)CSCCC1CCCC1(N)C(=O)O.
What is the InChIKey of 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The InChIKey is BGRBBIZMZMZECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(7-14)8-17-6-4-10-3-2-5-12(10,13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16).
What are the key properties of 1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
1-amino-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid has a molecular weight of 261.39 g/mol, XLogP of 1.32, 7 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-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).