2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid

C17H25NO2S — CID 63919667

IUPAC2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
SMILESCc1ccccc1CSCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C17H25NO2S/c1-12(2)18-17(16(19)20,15-8-9-15)11-21-10-14-7-5-4-6-13(14)3/h4-7,12,15,18H,8-11H2,1-3H3,(H,19,20)
InChIKeyCHVFLHMPGJMDFV-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.46
Rot. Bonds8

About 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid

2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 63919667) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
PubChem CID63919667
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
SMILESCc1ccccc1CSCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C17H25NO2S/c1-12(2)18-17(16(19)20,15-8-9-15)11-21-10-14-7-5-4-6-13(14)3/h4-7,12,15,18H,8-11H2,1-3H3,(H,19,20)
InChIKeyCHVFLHMPGJMDFV-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061
2-cyclopropyl-3-(2,6-dimethylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 63918609
2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63921033
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
2-cyclopropyl-2-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807979
2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63918882
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
3-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
CID 103291371
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid (CID 63919667) is 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid is Cc1ccccc1CSCC(NC(C)C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is CHVFLHMPGJMDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12(2)18-17(16(19)20,15-8-9-15)11-21-10-14-7-5-4-6-13(14)3/h4-7,12,15,18H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid?
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 307.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 63919667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).