(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid

C16H21NO4S — CID 125136905

IUPAC(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)N[C@]2(C(=O)O)CCSC2)cc1C
InChIInChI=1S/C16H21NO4S/c1-11-3-4-13(9-12(11)2)21-7-5-14(18)17-16(15(19)20)6-8-22-10-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)(H,19,20)/t16-/m1/s1
InChIKeyVOTKLBUELAEKMR-MRXNPFEDSA-N
MW323.41 g/mol
LogP2.15
Rot. Bonds6

About (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid

(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid (PubChem CID 125136905) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
PubChem CID125136905
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)N[C@]2(C(=O)O)CCSC2)cc1C
InChIInChI=1S/C16H21NO4S/c1-11-3-4-13(9-12(11)2)21-7-5-14(18)17-16(15(19)20)6-8-22-10-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)(H,19,20)/t16-/m1/s1
InChIKeyVOTKLBUELAEKMR-MRXNPFEDSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
1-[3-(4-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81157933
3-(3,4-dimethylphenoxy)-N-[(1-hydroxycyclobutyl)methyl]propanamide
CID 111539418
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate
CID 75397955
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
1-[3-(4-bromophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43169472
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid (CID 125136905) is (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid is Cc1ccc(OCCC(=O)N[C@]2(C(=O)O)CCSC2)cc1C.
What is the InChIKey of (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid?
The InChIKey is VOTKLBUELAEKMR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-3-4-13(9-12(11)2)21-7-5-14(18)17-16(15(19)20)6-8-22-10-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)(H,19,20)/t16-/m1/s1.
What are the key properties of (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid?
(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125136905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).