(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid

C13H16ClNO5 — CID 107834513

IUPAC(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H16ClNO5/c1-8(20-10-4-2-9(14)3-5-10)12(17)15-7-6-11(16)13(18)19/h2-5,8,11,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1
InChIKeyUVFXJDDLCPQXDV-LYNSQETBSA-N
MW301.73 g/mol
LogP1.06
Rot. Bonds7

About (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid

(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 107834513) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
PubChem CID107834513
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H16ClNO5/c1-8(20-10-4-2-9(14)3-5-10)12(17)15-7-6-11(16)13(18)19/h2-5,8,11,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1
InChIKeyUVFXJDDLCPQXDV-LYNSQETBSA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964891
2-(4-chlorophenoxy)-N-[2-(propanoylamino)ethyl]propanamide
CID 108541480
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400
2-(4-chlorophenoxy)-N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]propanamide
CID 108572718
4-[2-(2-fluorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832248
methyl 2-[2-(4-chlorophenoxy)propanoylamino]acetate
CID 43404771
(2R)-2-[4-(4-chlorobenzoyl)phenoxy]-N-propylpropanamide
CID 8887384
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823311
2-(4-chlorophenoxy)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145731

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid (CID 107834513) is (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid is CC(Oc1ccc(Cl)cc1)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is UVFXJDDLCPQXDV-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-8(20-10-4-2-9(14)3-5-10)12(17)15-7-6-11(16)13(18)19/h2-5,8,11,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid?
(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).