3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid

C15H21NO4 — CID 81065403

IUPAC3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)COc1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-12(8-15(18)19)9-16-14(17)10-20-13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDIZOSTAAAIWMEV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.99
Rot. Bonds8

About 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid

3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid (PubChem CID 81065403) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid
PubChem CID81065403
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)COc1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-12(8-15(18)19)9-16-14(17)10-20-13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDIZOSTAAAIWMEV-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]pentanoic acid
CID 81065749
3-methoxy-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
CID 103152460
N-(2-ethylbutyl)-2-phenoxyacetamide
CID 115612512
2-(4-methylphenoxy)-N-[2-[[2-(4-methylphenoxy)acetyl]amino]propyl]acetamide
CID 2899982
N-(2-ethylbutyl)-3-(4-methylphenoxy)propanamide
CID 115612574
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864
2-[4-(4-methylphenoxy)phenoxy]-N-(2-methylpropyl)acetamide
CID 23732384
N-(2-hydroxypropyl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 78855960
N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
CID 4635692
2-(4-methylphenoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726206
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
N-[(2S)-2-ethylhexyl]-2-(4-fluorophenoxy)acetamide
CID 97038167

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid (CID 81065403) is 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid is CCC(CNC(=O)COc1ccc(C)cc1)CC(=O)O.
What is the InChIKey of 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid?
The InChIKey is DIZOSTAAAIWMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-12(8-15(18)19)9-16-14(17)10-20-13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid?
3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-methylphenoxy)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81065403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).