methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate

C17H25NO2 — CID 61142568

IUPACmethyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC1CC(c2ccccc2C)C1)C(C)C
InChIInChI=1S/C17H25NO2/c1-11(2)16(17(19)20-4)18-14-9-13(10-14)15-8-6-5-7-12(15)3/h5-8,11,13-14,16,18H,9-10H2,1-4H3/t13?,14?,16-/m0/s1
InChIKeyUGVMHLWWKDZKDI-XUJLQICISA-N
MW275.39 g/mol
LogP3.03
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate

methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate (PubChem CID 61142568) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate
PubChem CID61142568
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC1CC(c2ccccc2C)C1)C(C)C
InChIInChI=1S/C17H25NO2/c1-11(2)16(17(19)20-4)18-14-9-13(10-14)15-8-6-5-7-12(15)3/h5-8,11,13-14,16,18H,9-10H2,1-4H3/t13?,14?,16-/m0/s1
InChIKeyUGVMHLWWKDZKDI-XUJLQICISA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[3-(2-chlorophenyl)cyclobutyl]amino]-3-methylpentanoate
CID 43732446
methyl (2R,3S)-3-hydroxy-2-[(3-phenylcyclobutyl)amino]butanoate
CID 99834984
N-(3-methylpentan-2-yl)-3-(2-methylphenyl)cyclobutan-1-amine
CID 54949555
methyl 2-[[3-(2-methoxyphenyl)cyclobutyl]amino]propanoate
CID 60780597
methyl 3-methyl-2-[(3-methylcyclobutyl)amino]butanoate
CID 103561043
N-(4-methylpentan-2-yl)-3-(2-methylphenyl)cyclobutan-1-amine
CID 43635375
2-[[3-(2-methylphenyl)cyclobutyl]amino]pentanoic acid
CID 122039850
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
2-[[3-(2-methylphenyl)cyclobutyl]amino]butan-1-ol
CID 43634759
methyl 3-methyl-2-[[3-(4-methylphenyl)cyclobutyl]amino]pentanoate
CID 43732449
methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate
CID 43776131
3-(2-methylphenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine
CID 103902696

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate (CID 61142568) is methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate is COC(=O)[C@@H](NC1CC(c2ccccc2C)C1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate?
The InChIKey is UGVMHLWWKDZKDI-XUJLQICISA-N. The full InChI is InChI=1S/C17H25NO2/c1-11(2)16(17(19)20-4)18-14-9-13(10-14)15-8-6-5-7-12(15)3/h5-8,11,13-14,16,18H,9-10H2,1-4H3/t13?,14?,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate has a molecular weight of 275.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate is sourced from PubChem (CID 61142568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).