2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid

C14H21NO5S — CID 106807028

IUPAC2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
SMILESCCC(N)(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-3-14(15,13(16)17)8-5-9-20-11-6-4-7-12(10-11)21(2,18)19/h4,6-7,10H,3,5,8-9,15H2,1-2H3,(H,16,17)
InChIKeyBEYPUUSDMPSHJM-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.44
Rot. Bonds8

About 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid

2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid (PubChem CID 106807028) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
PubChem CID106807028
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
SMILESCCC(N)(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-3-14(15,13(16)17)8-5-9-20-11-6-4-7-12(10-11)21(2,18)19/h4,6-7,10H,3,5,8-9,15H2,1-2H3,(H,16,17)
InChIKeyBEYPUUSDMPSHJM-UHFFFAOYSA-N
XLogP1.44
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol
CID 64815262
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63920220
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63074684
4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43807175
2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
CID 46850231
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid?
The IUPAC name of 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid (CID 106807028) is 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid?
The canonical SMILES for 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid is CCC(N)(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid?
The InChIKey is BEYPUUSDMPSHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-14(15,13(16)17)8-5-9-20-11-6-4-7-12(10-11)21(2,18)19/h4,6-7,10H,3,5,8-9,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid?
2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid is sourced from PubChem (CID 106807028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).