2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid

C14H21NO5S — CID 64721796

IUPAC2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid
SMILESCNC(C)(CC(C)Oc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10(9-14(2,15-3)13(16)17)20-11-6-5-7-12(8-11)21(4,18)19/h5-8,10,15H,9H2,1-4H3,(H,16,17)
InChIKeyORHVDRBJURHRJM-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.31
Rot. Bonds7

About 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid

2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid (PubChem CID 64721796) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid
PubChem CID64721796
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid
SMILESCNC(C)(CC(C)Oc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10(9-14(2,15-3)13(16)17)20-11-6-5-7-12(8-11)21(4,18)19/h5-8,10,15H,9H2,1-4H3,(H,16,17)
InChIKeyORHVDRBJURHRJM-UHFFFAOYSA-N
XLogP1.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(methylamino)-4-(4-methylsulfonylphenoxy)pentanoic acid
CID 64719577
4-[3-(dimethylamino)phenoxy]-2-methyl-2-(methylamino)pentanoic acid
CID 64708993
4-(3-ethylphenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 64706563
4-(3-ethoxyphenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 64718695
2-methyl-2-(methylamino)-4-(2-methylphenoxy)pentanoic acid
CID 64706223
2-(ethylamino)-4-(3-ethylphenoxy)-2-methylpentanoic acid
CID 64707386
4-(3-ethoxyphenoxy)-2-methyl-2-(methylamino)pentanamide
CID 64719136
4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64707593
2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62582874
4-(3-ethylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64706561
ethyl 4-(3-fluorophenoxy)-2-methyl-2-(methylamino)pentanoate
CID 64706858
N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
CID 62582496

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid (CID 64721796) is 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid is CNC(C)(CC(C)Oc1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid?
The InChIKey is ORHVDRBJURHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(9-14(2,15-3)13(16)17)20-11-6-5-7-12(8-11)21(4,18)19/h5-8,10,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid?
2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(3-methylsulfonylphenoxy)pentanoic acid is sourced from PubChem (CID 64721796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).