(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid

C14H21NO3 — CID 83194296

IUPAC(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
SMILESCc1cc(C)cc(OCCCN[C@@H](C)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10-7-11(2)9-13(8-10)18-6-4-5-15-12(3)14(16)17/h7-9,12,15H,4-6H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyJTUPLOGMMKNYIO-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds7

About (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid

(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid (PubChem CID 83194296) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
PubChem CID83194296
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
SMILESCc1cc(C)cc(OCCCN[C@@H](C)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10-7-11(2)9-13(8-10)18-6-4-5-15-12(3)14(16)17/h7-9,12,15H,4-6H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyJTUPLOGMMKNYIO-LBPRGKRZSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 43466285
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
CID 47386745
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-hydroxypropyl)urea
CID 110904066
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
CID 55143577
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137
1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112973945
ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 61344778
N-[2-(3,5-dimethylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 133166181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid (CID 83194296) is (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid is Cc1cc(C)cc(OCCCN[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
The InChIKey is JTUPLOGMMKNYIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-7-11(2)9-13(8-10)18-6-4-5-15-12(3)14(16)17/h7-9,12,15H,4-6H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid is sourced from PubChem (CID 83194296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).