(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid

C14H19NO5 — CID 80750754

IUPAC(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(OCCC(=O)N[C@H](CO)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO5/c1-9-3-4-12(10(2)7-9)20-6-5-13(17)15-11(8-16)14(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyMZXASKJBQAFABV-LLVKDONJSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds7

About (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid

(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid (PubChem CID 80750754) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
PubChem CID80750754
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(OCCC(=O)N[C@H](CO)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO5/c1-9-3-4-12(10(2)7-9)20-6-5-13(17)15-11(8-16)14(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyMZXASKJBQAFABV-LLVKDONJSA-N
XLogP0.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357584
3-(2,4-dimethylphenoxy)-N-(1-hydroxypentan-3-yl)propanamide
CID 115735175
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
3-(2,4-dimethylphenoxy)-N-(1-thiophen-2-ylethyl)propanamide
CID 43059642
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
3-(2,4-dimethylphenoxy)-N-(2-hydroxy-4-methylpentyl)propanamide
CID 103771125
3-(2,4-dimethylphenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64556599
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
N-(3-aminobutyl)-3-(2,4-dimethylphenoxy)propanamide;hydrochloride
CID 119497520
3-(2,4-dimethylphenoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103730620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid (CID 80750754) is (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid is Cc1ccc(OCCC(=O)N[C@H](CO)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is MZXASKJBQAFABV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-3-4-12(10(2)7-9)20-6-5-13(17)15-11(8-16)14(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid?
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80750754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).