(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid

C13H17NO5 — CID 129246168

IUPAC(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid
SMILESCC(CC(=O)N[C@H](C)C(=O)O)c1ccc(O)cc1O
InChIInChI=1S/C13H17NO5/c1-7(5-12(17)14-8(2)13(18)19)10-4-3-9(15)6-11(10)16/h3-4,6-8,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)/t7?,8-/m1/s1
InChIKeyXXGAMOCIZWDIQX-BRFYHDHCSA-N
MW267.28 g/mol
LogP1.18
Rot. Bonds5

About (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid

(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid (PubChem CID 129246168) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid
PubChem CID129246168
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid
SMILESCC(CC(=O)N[C@H](C)C(=O)O)c1ccc(O)cc1O
InChIInChI=1S/C13H17NO5/c1-7(5-12(17)14-8(2)13(18)19)10-4-3-9(15)6-11(10)16/h3-4,6-8,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)/t7?,8-/m1/s1
InChIKeyXXGAMOCIZWDIQX-BRFYHDHCSA-N
XLogP1.18
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
CID 119225742
ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
CID 137352793
2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetic acid
CID 137352305
2-[1-(2,4-dihydroxyphenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567781
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
(2S)-2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119942975
2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119349149
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
4-[1-(2,4-dihydroxyphenyl)-2-hydroxyethyl]benzene-1,3-diol
CID 144664585
4-hexan-2-ylbenzene-1,3-diol
CID 66695243

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid (CID 129246168) is (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid is CC(CC(=O)N[C@H](C)C(=O)O)c1ccc(O)cc1O.
What is the InChIKey of (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid?
The InChIKey is XXGAMOCIZWDIQX-BRFYHDHCSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(5-12(17)14-8(2)13(18)19)10-4-3-9(15)6-11(10)16/h3-4,6-8,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)/t7?,8-/m1/s1.
What are the key properties of (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid?
(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 129246168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).