(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid

C17H27NO3 — CID 122100137

IUPAC(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCCCOc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C17H27NO3/c1-5-12(2)16(17(19)20)18-9-6-10-21-15-8-7-13(3)14(4)11-15/h7-8,11-12,16,18H,5-6,9-10H2,1-4H3,(H,19,20)/t12-,16?/m0/s1
InChIKeyDZDZMTKYAXRQLM-HKALDPMFSA-N
MW293.41 g/mol
LogP3.16
Rot. Bonds9

About (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid

(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid (PubChem CID 122100137) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
PubChem CID122100137
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCCCOc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C17H27NO3/c1-5-12(2)16(17(19)20)18-9-6-10-21-15-8-7-13(3)14(4)11-15/h7-8,11-12,16,18H,5-6,9-10H2,1-4H3,(H,19,20)/t12-,16?/m0/s1
InChIKeyDZDZMTKYAXRQLM-HKALDPMFSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.16
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-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
N-[2-(3,4-dimethylphenoxy)ethyl]-2-ethylbutanamide
CID 113101021
2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
CID 86977054
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257
N-[2-(3,4-dimethylphenoxy)ethyl]-2-phenoxypropanamide
CID 133210994
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid (CID 122100137) is (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid is CC[C@H](C)C(NCCCOc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid?
The InChIKey is DZDZMTKYAXRQLM-HKALDPMFSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-12(2)16(17(19)20)18-9-6-10-21-15-8-7-13(3)14(4)11-15/h7-8,11-12,16,18H,5-6,9-10H2,1-4H3,(H,19,20)/t12-,16?/m0/s1.
What are the key properties of (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid?
(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122100137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).