4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid

C16H21NO4S — CID 120542743

IUPAC4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(CCSc1ccccc1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4S/c18-14(6-11-22-13-4-2-1-3-5-13)17-12-16(15(19)20)7-9-21-10-8-16/h1-5H,6-12H2,(H,17,18)(H,19,20)
InChIKeyYRWIRGPBJXXRHS-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.17
Rot. Bonds7

About 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid

4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120542743) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
PubChem CID120542743
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(CCSc1ccccc1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4S/c18-14(6-11-22-13-4-2-1-3-5-13)17-12-16(15(19)20)7-9-21-10-8-16/h1-5H,6-12H2,(H,17,18)(H,19,20)
InChIKeyYRWIRGPBJXXRHS-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542092
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 79039200
N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-phenylsulfanylpropanamide
CID 95983109
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
CID 115438425

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid (CID 120542743) is 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid is O=C(CCSc1ccccc1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is YRWIRGPBJXXRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-14(6-11-22-13-4-2-1-3-5-13)17-12-16(15(19)20)7-9-21-10-8-16/h1-5H,6-12H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).