2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid

C15H21NO2S — CID 55113216

IUPAC2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccccc1CSCC(C)(NC1CC1)C(=O)O
InChIInChI=1S/C15H21NO2S/c1-11-5-3-4-6-12(11)9-19-10-15(2,14(17)18)16-13-7-8-13/h3-6,13,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyMKIWOXOYEZEKOD-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.82
Rot. Bonds7

About 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid

2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 55113216) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID55113216
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccccc1CSCC(C)(NC1CC1)C(=O)O
InChIInChI=1S/C15H21NO2S/c1-11-5-3-4-6-12(11)9-19-10-15(2,14(17)18)16-13-7-8-13/h3-6,13,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyMKIWOXOYEZEKOD-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
2-(cyclopropylamino)-2-methyl-3-phenylpropanoic acid
CID 114988664
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
2-(cyclopropylamino)-3-(2-methoxyphenyl)-2-methylpropanoic acid
CID 60929248
2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
CID 55113068
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
CID 4193377
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061
methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 114234494

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid (CID 55113216) is 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid is Cc1ccccc1CSCC(C)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is MKIWOXOYEZEKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-5-3-4-6-12(11)9-19-10-15(2,14(17)18)16-13-7-8-13/h3-6,13,16H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 279.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 55113216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).