2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid

C21H33NO5 — CID 4733416

IUPAC2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCCCCCCCOc1cccc(OCC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C21H33NO5/c1-4-5-6-7-8-12-26-17-10-9-11-18(14-17)27-15-20(23)22-19(21(24)25)13-16(2)3/h9-11,14,16,19H,4-8,12-13,15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGBJMVVIAVDXEGM-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.03
Rot. Bonds14

About 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid

2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid (PubChem CID 4733416) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
PubChem CID4733416
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCCCCCCCOc1cccc(OCC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C21H33NO5/c1-4-5-6-7-8-12-26-17-10-9-11-18(14-17)27-15-20(23)22-19(21(24)25)13-16(2)3/h9-11,14,16,19H,4-8,12-13,15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGBJMVVIAVDXEGM-UHFFFAOYSA-N
XLogP4.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
2-[[2-(3-butoxyphenoxy)acetyl]amino]propanoic acid
CID 4733202
N-ethyl-2-(3-pentoxyphenoxy)acetamide
CID 4733263
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
2-(3-pentoxyphenoxy)-N-phenylacetamide
CID 4733221
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid (CID 4733416) is 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid is CCCCCCCOc1cccc(OCC(=O)NC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is GBJMVVIAVDXEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-4-5-6-7-8-12-26-17-10-9-11-18(14-17)27-15-20(23)22-19(21(24)25)13-16(2)3/h9-11,14,16,19H,4-8,12-13,15H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.03, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 4733416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).