2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid

C13H16N2O5S — CID 119242302

IUPAC2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESNC(=O)COc1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c14-11(16)7-20-10-3-1-9(2-4-10)13(19)15-5-6-21-8-12(17)18/h1-4H,5-8H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKeyJZBMUWLVCDRSDF-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.10
Rot. Bonds9

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

2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242302) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242302
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESNC(=O)COc1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c14-11(16)7-20-10-3-1-9(2-4-10)13(19)15-5-6-21-8-12(17)18/h1-4H,5-8H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKeyJZBMUWLVCDRSDF-UHFFFAOYSA-N
XLogP0.10
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
4-(2-amino-2-oxoethoxy)-N-(3-methoxypropyl)benzamide
CID 35513931
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242589
2-[2-[(6-methoxypyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241900
4-(2-amino-2-oxoethoxy)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391361
4-(2-amino-2-oxoethoxy)-N-phenylbenzamide
CID 27166758
2-[[[4-(2-amino-2-oxoethoxy)benzoyl]amino]methyl]butanoic acid
CID 65218079
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119242302) is 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid is NC(=O)COc1ccc(C(=O)NCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is JZBMUWLVCDRSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c14-11(16)7-20-10-3-1-9(2-4-10)13(19)15-5-6-21-8-12(17)18/h1-4H,5-8H2,(H2,14,16)(H,15,19)(H,17,18).
What are the key properties of 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).