2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid

C17H25NO2S — CID 60997964

IUPAC2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C)(NC2CCCCCC2)C(=O)O)cc1
InChIInChI=1S/C17H25NO2S/c1-17(16(19)20,13-9-11-15(21-2)12-10-13)18-14-7-5-3-4-6-8-14/h9-12,14,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyAQZQLKMIYXYOSR-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.02
Rot. Bonds5

About 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid

2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 60997964) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid
PubChem CID60997964
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C)(NC2CCCCCC2)C(=O)O)cc1
InChIInChI=1S/C17H25NO2S/c1-17(16(19)20,13-9-11-15(21-2)12-10-13)18-14-7-5-3-4-6-8-14/h9-12,14,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyAQZQLKMIYXYOSR-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-2-(4-hydroxyphenyl)propanoic acid
CID 43754473
2-(cyclopentylamino)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 61002706
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 60998426
2-(cyclohexylamino)-2-(3,5-dihydroxyphenyl)propanoic acid
CID 107707552
2-(4-chlorophenyl)-2-(cyclopropylamino)propanoic acid
CID 43754458
2-(cyclopentylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 60997541
2-(cycloheptylamino)-2-phenylpropanamide
CID 54892648
N-cyclohexyl-4-methylsulfanylbenzamide
CID 60645846
2-(cyclobutylamino)-2-(2-fluorophenyl)propanoic acid
CID 115001938
2-(cyclopentylamino)-2-(4-hydroxyphenyl)propanamide
CID 54894194
methyl 2-(cyclohexylamino)-2-(4-methoxyphenyl)propanoate
CID 60998069
methyl 2-(4-bromophenyl)-2-(cyclohexylamino)propanoate
CID 60998554

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid (CID 60997964) is 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid is CSc1ccc(C(C)(NC2CCCCCC2)C(=O)O)cc1.
What is the InChIKey of 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is AQZQLKMIYXYOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(16(19)20,13-9-11-15(21-2)12-10-13)18-14-7-5-3-4-6-8-14/h9-12,14,18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 307.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 60997964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).