2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid

C13H18ClNO3 — CID 112519863

IUPAC2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
SMILESCc1ccc(Cl)c(OC(CNC(C)C)C(=O)O)c1
InChIInChI=1S/C13H18ClNO3/c1-8(2)15-7-12(13(16)17)18-11-6-9(3)4-5-10(11)14/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)
InChIKeyOMFXSPUQARBJEE-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.48
Rot. Bonds6

About 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid

2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid (PubChem CID 112519863) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
PubChem CID112519863
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
SMILESCc1ccc(Cl)c(OC(CNC(C)C)C(=O)O)c1
InChIInChI=1S/C13H18ClNO3/c1-8(2)15-7-12(13(16)17)18-11-6-9(3)4-5-10(11)14/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)
InChIKeyOMFXSPUQARBJEE-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518216
2-(2-chloro-5-methylphenoxy)butanoyl chloride
CID 46779580
2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518821
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668928
(2S)-2-(2-chloro-5-methylphenoxy)-N-phenylpropanamide
CID 7642896
N-[2-(2-chloro-4-methylphenoxy)-2-phenylethyl]propan-2-amine
CID 63495954
3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid
CID 119207616
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
2-(2,5-dichlorophenoxy)-N-propan-2-ylpropan-1-amine
CID 62450032
1-chloro-2-(1-iodoethoxy)-4-methylbenzene
CID 130224829

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid (CID 112519863) is 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid is Cc1ccc(Cl)c(OC(CNC(C)C)C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is OMFXSPUQARBJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(2)15-7-12(13(16)17)18-11-6-9(3)4-5-10(11)14/h4-6,8,12,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid?
2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 112519863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).