3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid

C13H16ClNO5 — CID 106107230

IUPAC3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)C(C)Oc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO5/c1-8(20-10-5-3-4-9(14)6-10)12(16)15-7-11(19-2)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOLVOMZNREYTZPO-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.32
Rot. Bonds7

About 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid

3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid (PubChem CID 106107230) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid
PubChem CID106107230
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)C(C)Oc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO5/c1-8(20-10-5-3-4-9(14)6-10)12(16)15-7-11(19-2)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOLVOMZNREYTZPO-UHFFFAOYSA-N
XLogP1.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid
CID 65220537
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 82012987
2-(3-chlorophenoxy)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506597
(2S)-2-(3-chlorophenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 92647207
N-(2-amino-2-methylpropyl)-2-(3-chlorophenoxy)propanamide
CID 81483033
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
(2S)-2-(3-chlorophenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 894862
(2S)-2-(3-chlorophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 30794885
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
2-(3-chlorophenoxy)-N-[3-(N-methylanilino)propyl]propanamide
CID 43003068

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid (CID 106107230) is 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid is COC(CNC(=O)C(C)Oc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid?
The InChIKey is OLVOMZNREYTZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-8(20-10-5-3-4-9(14)6-10)12(16)15-7-11(19-2)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid?
3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106107230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).