2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid

C15H21NO4S — CID 119242493

IUPAC2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
SMILESCc1ccccc1OCCCC(=O)NCCSCC(=O)O
InChIInChI=1S/C15H21NO4S/c1-12-5-2-3-6-13(12)20-9-4-7-14(17)16-8-10-21-11-15(18)19/h2-3,5-6H,4,7-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyQBNJECHSHNBFFG-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.09
Rot. Bonds10

About 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid

2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242493) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242493
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
SMILESCc1ccccc1OCCCC(=O)NCCSCC(=O)O
InChIInChI=1S/C15H21NO4S/c1-12-5-2-3-6-13(12)20-9-4-7-14(17)16-8-10-21-11-15(18)19/h2-3,5-6H,4,7-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyQBNJECHSHNBFFG-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.09
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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Related Compounds

2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
CID 119242654
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
4-(2-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 19174762
4-(methylamino)-N-[3-(2-methylphenoxy)propyl]butanamide;hydrochloride
CID 119772252
N-[2-(2-methylphenoxy)ethyl]-3-phenylpropanamide
CID 600522
4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108539361
2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241694
N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]naphthalene-1-carboxamide
CID 108541808
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid (CID 119242493) is 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid is Cc1ccccc1OCCCC(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is QBNJECHSHNBFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-5-2-3-6-13(12)20-9-4-7-14(17)16-8-10-21-11-15(18)19/h2-3,5-6H,4,7-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid?
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 311.40 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).