methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate

C14H21NO5S — CID 64719798

IUPACmethyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-10(9-14(2,15)13(16)19-3)20-11-5-7-12(8-6-11)21(4,17)18/h5-8,10H,9,15H2,1-4H3
InChIKeyMXIFYWGQSGWFAH-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.14
Rot. Bonds6

About methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate

methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate (PubChem CID 64719798) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate
PubChem CID64719798
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-10(9-14(2,15)13(16)19-3)20-11-5-7-12(8-6-11)21(4,17)18/h5-8,10H,9,15H2,1-4H3
InChIKeyMXIFYWGQSGWFAH-UHFFFAOYSA-N
XLogP1.14
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-4-(4-ethoxyphenoxy)-2-methylpentanoate
CID 64708683
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
2-methyl-2-(methylamino)-4-(4-methylsulfonylphenoxy)pentanoic acid
CID 64719577
methyl 2-amino-4-(3-tert-butylphenoxy)-2-methylpentanoate
CID 64708339
ethyl 2-amino-4-(4-methoxyphenoxy)-2-methylpentanoate
CID 64706659
methyl 2-amino-4-(2-methoxyphenoxy)-2-methylpentanoate
CID 64706651
4-(4-methylsulfonylphenoxy)pentanehydrazide
CID 63569111
methyl 2-amino-2-methyl-4-(2-propan-2-ylphenoxy)pentanoate
CID 64706465
methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate
CID 64721367
ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
CID 64721123
methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate
CID 151539706
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate (CID 64719798) is methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate is COC(=O)C(C)(N)CC(C)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate?
The InChIKey is MXIFYWGQSGWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(9-14(2,15)13(16)19-3)20-11-5-7-12(8-6-11)21(4,17)18/h5-8,10H,9,15H2,1-4H3.
What are the key properties of methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate?
methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate has a molecular weight of 315.39 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate is sourced from PubChem (CID 64719798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).