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

C16H21NO5S — CID 119242540

IUPAC2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H21NO5S/c18-15(19)11-23-10-7-17-16(20)12-1-3-13(4-2-12)22-14-5-8-21-9-6-14/h1-4,14H,5-11H2,(H,17,20)(H,18,19)
InChIKeyJJWQSVXSWDNMGG-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.79
Rot. Bonds8

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

2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242540) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242540
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H21NO5S/c18-15(19)11-23-10-7-17-16(20)12-1-3-13(4-2-12)22-14-5-8-21-9-6-14/h1-4,14H,5-11H2,(H,17,20)(H,18,19)
InChIKeyJJWQSVXSWDNMGG-UHFFFAOYSA-N
XLogP1.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242302
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
CID 119202072
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119242540) is 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is JJWQSVXSWDNMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c18-15(19)11-23-10-7-17-16(20)12-1-3-13(4-2-12)22-14-5-8-21-9-6-14/h1-4,14H,5-11H2,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 339.41 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).