{Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid

C19H25NO4S — CID 44340813

IUPAC2-[cyclopentyl-[2-(2,2-dimethylpropanoylsulfanyl)benzoyl]amino]acetic acid
SMILESCC(C)(C)C(=O)SC1=CC=CC=C1C(=O)N(CC(=O)O)C2CCCC2
InChIInChI=1S/C19H25NO4S/c1-19(2,3)18(24)25-15-11-7-6-10-14(15)17(23)20(12-16(21)22)13-8-4-5-9-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,21,22)
InChIKeyCJQXQBCAPHJCBZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.90
Rot. Bonds7

About {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid

{Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid (PubChem CID 44340813) has the molecular formula C19H25NO4S and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[cyclopentyl-[2-(2,2-dimethylpropanoylsulfanyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name{Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid
PubChem CID44340813
Molecular FormulaC19H25NO4S
Molecular Weight363.50 g/mol
Exact Mass363.15
IUPAC Name2-[cyclopentyl-[2-(2,2-dimethylpropanoylsulfanyl)benzoyl]amino]acetic acid
SMILESCC(C)(C)C(=O)SC1=CC=CC=C1C(=O)N(CC(=O)O)C2CCCC2
InChIInChI=1S/C19H25NO4S/c1-19(2,3)18(24)25-15-11-7-6-10-14(15)17(23)20(12-16(21)22)13-8-4-5-9-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,21,22)
InChIKeyCJQXQBCAPHJCBZ-UHFFFAOYSA-N
XLogP3.90
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity508

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 13298944
CID 13298944
CID 13298945
CID 13298945
CID 13298946
CID 13298946
CID 20465231
CID 20465231
CID 44340627
CID 44340627
CID 44340671
CID 44340671
CID 44340672
CID 44340672
CID 44340814
CID 44340814
CID 44340827
CID 44340827
CID 44340867
CID 44340867
CID 44340962
CID 44340962
CID 44340963
CID 44340963

Frequently Asked Questions

What is the IUPAC name of {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid?
The IUPAC name of {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid (CID 44340813) is 2-[cyclopentyl-[2-(2,2-dimethylpropanoylsulfanyl)benzoyl]amino]acetic acid.
What is the SMILES notation for {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid?
The canonical SMILES for {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid is CC(C)(C)C(=O)SC1=CC=CC=C1C(=O)N(CC(=O)O)C2CCCC2.
What is the InChIKey of {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid?
The InChIKey is CJQXQBCAPHJCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-19(2,3)18(24)25-15-11-7-6-10-14(15)17(23)20(12-16(21)22)13-8-4-5-9-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,21,22).
What are the key properties of {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid?
{Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid has a molecular weight of 363.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for {Cyclopentyl-[2-(2,2-dimethyl-propionylsulfanyl)-benzoyl]-amino}-acetic acid is sourced from PubChem (CID 44340813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).