2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid

C14H18ClNO4 — CID 65220537

IUPAC2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(C)Oc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-3-10(14(18)19)8-16-13(17)9(2)20-12-6-4-5-11(15)7-12/h4-7,9-10H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKXJBPPNZQTUMFC-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.33
Rot. Bonds7

About 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid

2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid (PubChem CID 65220537) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid
PubChem CID65220537
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(C)Oc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-3-10(14(18)19)8-16-13(17)9(2)20-12-6-4-5-11(15)7-12/h4-7,9-10H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKXJBPPNZQTUMFC-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid
CID 106107230
(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
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
2-(3-chlorophenoxy)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506597
N-(2-amino-2-methylpropyl)-2-(3-chlorophenoxy)propanamide
CID 81483033
2-(3-chlorophenoxy)-N-(3-ethoxypropyl)propanamide
CID 46770327
(2S)-2-(3-chlorophenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 894862
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(2R)-2-(3-chlorophenoxy)-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]propanamide
CID 95604391

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid (CID 65220537) is 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid is CCC(CNC(=O)C(C)Oc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid?
The InChIKey is KXJBPPNZQTUMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-3-10(14(18)19)8-16-13(17)9(2)20-12-6-4-5-11(15)7-12/h4-7,9-10H,3,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid?
2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid is sourced from PubChem (CID 65220537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).