(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid

C15H19NO5S — CID 125148894

IUPAC(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
SMILESCOc1cc(C)ccc1OCC(=O)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C15H19NO5S/c1-10-3-4-11(12(7-10)20-2)21-8-13(17)16-15(14(18)19)5-6-22-9-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyPBBCJVHVVLHINU-OAHLLOKOSA-N
MW325.39 g/mol
LogP1.46
Rot. Bonds6

About (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid

(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 125148894) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
PubChem CID125148894
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
SMILESCOc1cc(C)ccc1OCC(=O)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C15H19NO5S/c1-10-3-4-11(12(7-10)20-2)21-8-13(17)16-15(14(18)19)5-6-22-9-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyPBBCJVHVVLHINU-OAHLLOKOSA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid
CID 125147917
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
CID 125136905
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
CID 120531425
N-(4-chloro-2-methylphenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 2627654
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]acetamide
CID 60666680
2-(2-methoxy-4-methylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 2627667
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid (CID 125148894) is (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid is COc1cc(C)ccc1OCC(=O)N[C@]1(C(=O)O)CCSC1.
What is the InChIKey of (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is PBBCJVHVVLHINU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10-3-4-11(12(7-10)20-2)21-8-13(17)16-15(14(18)19)5-6-22-9-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1.
What are the key properties of (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid?
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125148894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).