(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid

C15H19NO3S — CID 129367837

IUPAC(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C15H19NO3S/c1-11-4-2-3-5-12(11)6-7-13(17)16-15(14(18)19)8-9-20-10-15/h2-5H,6-10H2,1H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyPFNVNPOXTGVRRW-OAHLLOKOSA-N
MW293.39 g/mol
LogP2.00
Rot. Bonds5

About (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid

(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid (PubChem CID 129367837) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
PubChem CID129367837
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C15H19NO3S/c1-11-4-2-3-5-12(11)6-7-13(17)16-15(14(18)19)8-9-20-10-15/h2-5H,6-10H2,1H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyPFNVNPOXTGVRRW-OAHLLOKOSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
CID 125136905
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
CID 120531425
1-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 79756956
N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
CID 106300831
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
N-(1-cyano-4-methylcyclohexyl)-3-(2-methylphenyl)propanamide
CID 62366218
4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291777
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid (CID 129367837) is (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid is Cc1ccccc1CCC(=O)N[C@]1(C(=O)O)CCSC1.
What is the InChIKey of (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
The InChIKey is PFNVNPOXTGVRRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-4-2-3-5-12(11)6-7-13(17)16-15(14(18)19)8-9-20-10-15/h2-5H,6-10H2,1H3,(H,16,17)(H,18,19)/t15-/m1/s1.
What are the key properties of (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 129367837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).