2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid

C13H17NO5S — CID 63920220

IUPAC2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid
SMILESCS(=O)(=O)c1cccc(OCC(N)(C(=O)O)C2CC2)c1
InChIInChI=1S/C13H17NO5S/c1-20(17,18)11-4-2-3-10(7-11)19-8-13(14,12(15)16)9-5-6-9/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyHBKZXJJFNCPQJC-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.66
Rot. Bonds6

About 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid

2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid (PubChem CID 63920220) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid
PubChem CID63920220
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid
SMILESCS(=O)(=O)c1cccc(OCC(N)(C(=O)O)C2CC2)c1
InChIInChI=1S/C13H17NO5S/c1-20(17,18)11-4-2-3-10(7-11)19-8-13(14,12(15)16)9-5-6-9/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyHBKZXJJFNCPQJC-UHFFFAOYSA-N
XLogP0.66
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036
methyl 2-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propanoate
CID 63918810
ethyl 2-amino-2-cyclopropyl-3-(3-methylphenoxy)propanoate
CID 63919017
2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
CID 106807028
2-amino-2-cyclopropyl-3-quinolin-7-yloxypropanoic acid
CID 107314695
ethyl 2-amino-2-cyclopropyl-3-[3-(methoxymethyl)phenoxy]propanoate
CID 63984055
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
[1-amino-2-[2-(3-methylsulfonylphenoxy)ethyl]cyclopentyl]methanol
CID 79587037
2-amino-2-cyclopropyl-3-(2-methylquinolin-8-yl)oxypropanoic acid
CID 63919233

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid?
The IUPAC name of 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid (CID 63920220) is 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid is CS(=O)(=O)c1cccc(OCC(N)(C(=O)O)C2CC2)c1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid?
The InChIKey is HBKZXJJFNCPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(17,18)11-4-2-3-10(7-11)19-8-13(14,12(15)16)9-5-6-9/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid?
2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid is sourced from PubChem (CID 63920220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).