(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid

C13H14N2O5 — CID 107833675

IUPAC(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-8(12(17)15-7-11(16)13(18)19)20-10-4-2-9(6-14)3-5-10/h2-5,8,11,16H,7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1
InChIKeyLPANZGFSBYHSOA-LYNSQETBSA-N
MW278.26 g/mol
LogP-0.11
Rot. Bonds6

About (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid

(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid (PubChem CID 107833675) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
PubChem CID107833675
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-8(12(17)15-7-11(16)13(18)19)20-10-4-2-9(6-14)3-5-10/h2-5,8,11,16H,7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1
InChIKeyLPANZGFSBYHSOA-LYNSQETBSA-N
XLogP-0.11
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167287
4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855622
2-(4-cyanophenoxy)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315312
2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
1-[[2-(4-cyanophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449643
2-(4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80716354
(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136472
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
2-(4-cyanophenoxy)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]propanamide
CID 51146078

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid (CID 107833675) is (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid is CC(Oc1ccc(C#N)cc1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The InChIKey is LPANZGFSBYHSOA-LYNSQETBSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(12(17)15-7-11(16)13(18)19)20-10-4-2-9(6-14)3-5-10/h2-5,8,11,16H,7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid?
(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).