2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid

C13H19NO3 — CID 112518216

IUPAC2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
SMILESCc1ccccc1OC(CNC(C)C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(2)14-8-12(13(15)16)17-11-7-5-4-6-10(11)3/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyQLFVMSQVIFSFCE-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds6

About 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid

2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid (PubChem CID 112518216) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
PubChem CID112518216
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
SMILESCc1ccccc1OC(CNC(C)C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(2)14-8-12(13(15)16)17-11-7-5-4-6-10(11)3/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyQLFVMSQVIFSFCE-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518821
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112519863
(2S)-3-(2-ethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100529624
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
2-(2-methylphenoxy)-N-propan-2-ylpentan-1-amine
CID 83045581
3-methoxy-2-(2-methylphenoxy)-N-propan-2-ylpropanamide
CID 170233357
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
(2R)-3-(2-fluorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100531990
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331
(2R)-3-(2,4-dimethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100526538

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid (CID 112518216) is 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid is Cc1ccccc1OC(CNC(C)C)C(=O)O.
What is the InChIKey of 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is QLFVMSQVIFSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)14-8-12(13(15)16)17-11-7-5-4-6-10(11)3/h4-7,9,12,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 112518216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).