(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid

C15H21NO5 — CID 104964545

IUPAC(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(C)c(OCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C15H21NO5/c1-9-4-5-10(2)12(8-9)21-7-6-13(18)16-14(11(3)17)15(19)20/h4-5,8,11,14,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyCUHKJKCCARMZEA-RISCZKNCSA-N
MW295.33 g/mol
LogP1.02
Rot. Bonds7

About (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 104964545) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
PubChem CID104964545
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(C)c(OCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C15H21NO5/c1-9-4-5-10(2)12(8-9)21-7-6-13(18)16-14(11(3)17)15(19)20/h4-5,8,11,14,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyCUHKJKCCARMZEA-RISCZKNCSA-N
XLogP1.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
3-(2,5-dimethylphenoxy)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 18160079
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
CID 80750754
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
3-(2,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 26909495
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
N-cyano-3-(2,5-dimethylphenoxy)propanamide
CID 79194357
4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 62623223
3-(2,5-dimethylphenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107764
N-(2-amino-1-cyclopropylethyl)-3-(2,5-dimethylphenoxy)propanamide
CID 119614777

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid (CID 104964545) is (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid is Cc1ccc(C)c(OCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is CUHKJKCCARMZEA-RISCZKNCSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9-4-5-10(2)12(8-9)21-7-6-13(18)16-14(11(3)17)15(19)20/h4-5,8,11,14,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).