2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid

C17H23NO4S — CID 120687584

IUPAC2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCC(C(=O)Nc1cccc(CSCC(=O)O)c1)C1CCOCC1
InChIInChI=1S/C17H23NO4S/c1-12(14-5-7-22-8-6-14)17(21)18-15-4-2-3-13(9-15)10-23-11-16(19)20/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyQANUJXJOMHAEQN-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.01
Rot. Bonds7

About 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid

2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid (PubChem CID 120687584) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
PubChem CID120687584
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCC(C(=O)Nc1cccc(CSCC(=O)O)c1)C1CCOCC1
InChIInChI=1S/C17H23NO4S/c1-12(14-5-7-22-8-6-14)17(21)18-15-4-2-3-13(9-15)10-23-11-16(19)20/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyQANUJXJOMHAEQN-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240738
2-amino-N-(3-ethylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783163
2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526262
2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240910
2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240908
2-cyclopropyl-N-[3-[(cyclopropylamino)methyl]phenyl]propanamide
CID 106910945
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120688109
4-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120684653
2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
CID 120526257
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
CID 97067664

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid (CID 120687584) is 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid is CC(C(=O)Nc1cccc(CSCC(=O)O)c1)C1CCOCC1.
What is the InChIKey of 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is QANUJXJOMHAEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(14-5-7-22-8-6-14)17(21)18-15-4-2-3-13(9-15)10-23-11-16(19)20/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 337.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 120687584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).