2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid

C14H19NO3S — CID 119241511

IUPAC2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCCCc1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-2-3-11-4-6-12(7-5-11)14(18)15-8-9-19-10-13(16)17/h4-7H,2-3,8-10H2,1H3,(H,15,18)(H,16,17)
InChIKeyPGTGXABGXTUYHE-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds8

About 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid

2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119241511) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
PubChem CID119241511
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCCCc1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-2-3-11-4-6-12(7-5-11)14(18)15-8-9-19-10-13(16)17/h4-7H,2-3,8-10H2,1H3,(H,15,18)(H,16,17)
InChIKeyPGTGXABGXTUYHE-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(4-butylphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242608
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
N-pentyl-4-propylbenzamide
CID 70894308
N-hexyl-4-propylbenzamide
CID 70894310
N-(2-aminoethyl)-4-propylbenzamide;hydrochloride
CID 119384783
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
N-[3-(methylamino)propyl]-4-propylbenzamide;hydrochloride
CID 119433201
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242302
2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241930
2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241464

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid (CID 119241511) is 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid is CCCc1ccc(C(=O)NCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is PGTGXABGXTUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-11-4-6-12(7-5-11)14(18)15-8-9-19-10-13(16)17/h4-7H,2-3,8-10H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).