2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid

C16H23NO3S — CID 63921033

IUPAC2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
SMILESCOc1ccccc1SCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C16H23NO3S/c1-11(2)17-16(15(18)19,12-8-9-12)10-21-14-7-5-4-6-13(14)20-3/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,19)
InChIKeyABKQTNQZEJMDRN-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.02
Rot. Bonds8

About 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid

2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 63921033) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
PubChem CID63921033
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
SMILESCOc1ccccc1SCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C16H23NO3S/c1-11(2)17-16(15(18)19,12-8-9-12)10-21-14-7-5-4-6-13(14)20-3/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,19)
InChIKeyABKQTNQZEJMDRN-UHFFFAOYSA-N
XLogP3.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
2-cyclopropyl-3-phenylsulfanyl-2-(propan-2-ylamino)propanamide
CID 63916309
N-cyclopentyl-2-(2-methoxyphenyl)sulfanylacetamide
CID 52772357
2-cyclopropyl-3-(2,6-dimethylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 63918609
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 102983623
2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanamide
CID 63918441
methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 63916873
2-cyclopropyl-3-(2,2-difluoroethoxy)-2-(propan-2-ylamino)propanoic acid
CID 82005980
3-(2-cyclobutylethoxy)-2-cyclopropyl-2-(propan-2-ylamino)propanoic acid
CID 114157863
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
CID 63917106
2-(2-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 52772198

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid (CID 63921033) is 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid is COc1ccccc1SCC(NC(C)C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is ABKQTNQZEJMDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)17-16(15(18)19,12-8-9-12)10-21-14-7-5-4-6-13(14)20-3/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 63921033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).