2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C13H17NO4S — CID 112685361

IUPAC2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1cccc(CNC(=O)CSCC(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-2-18-11-5-3-4-10(6-11)7-14-12(15)8-19-9-13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyIGUKSVJPOSVABS-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.52
Rot. Bonds8

About 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 112685361) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID112685361
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1cccc(CNC(=O)CSCC(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-2-18-11-5-3-4-10(6-11)7-14-12(15)8-19-9-13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyIGUKSVJPOSVABS-UHFFFAOYSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
N-[(3-ethoxyphenyl)methyl]-2-(1,2,4-triazol-4-yl)acetamide
CID 166187909
N-[(3-ethoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 51606702
N-[(3-ethoxyphenyl)methyl]-4-hydroxybutanamide
CID 79191557
N-benzyl-2-(3-ethoxyphenoxy)acetamide
CID 112977703
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
2-(tert-butylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 112730361
2-(dipropylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 87016214
N-[(3-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)acetamide
CID 53288657
N-[(3-ethoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119714458
2-(cyclopropylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 60873169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 112685361) is 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is CCOc1cccc(CNC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IGUKSVJPOSVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-18-11-5-3-4-10(6-11)7-14-12(15)8-19-9-13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112685361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).