cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid

C11H19NO4S — CID 106320687

IUPACcis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCOCCSCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H19NO4S/c1-16-4-5-17-7-10(13)12-9-3-2-8(6-9)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,9+/m1/s1
InChIKeyCIZDKAVBWSSOLV-BDAKNGLRSA-N
MW261.34 g/mol
LogP0.74
Rot. Bonds7

About cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 106320687) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID106320687
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namecis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCOCCSCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H19NO4S/c1-16-4-5-17-7-10(13)12-9-3-2-8(6-9)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,9+/m1/s1
InChIKeyCIZDKAVBWSSOLV-BDAKNGLRSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.74
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 cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid (CID 106320687) is cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid is COCCSCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is CIZDKAVBWSSOLV-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-16-4-5-17-7-10(13)12-9-3-2-8(6-9)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(2-methoxyethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).