2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid

C18H27NO5 — CID 4732780

IUPAC2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCCCCOc1ccc(OCC(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H27NO5/c1-4-5-10-23-14-6-8-15(9-7-14)24-12-17(20)19-16(18(21)22)11-13(2)3/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRVTBDHLNONFKTN-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.86
Rot. Bonds11

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

2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid (PubChem CID 4732780) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
PubChem CID4732780
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCCCCOc1ccc(OCC(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H27NO5/c1-4-5-10-23-14-6-8-15(9-7-14)24-12-17(20)19-16(18(21)22)11-13(2)3/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRVTBDHLNONFKTN-UHFFFAOYSA-N
XLogP2.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.86
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-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(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-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
2-[[2-(3-butoxyphenoxy)acetyl]amino]propanoic acid
CID 4733202
(2R)-2-[[2-(4-propoxyphenoxy)acetyl]amino]propanoic acid
CID 119244504
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid (CID 4732780) is 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid is CCCCOc1ccc(OCC(=O)NC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is RVTBDHLNONFKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-5-10-23-14-6-8-15(9-7-14)24-12-17(20)19-16(18(21)22)11-13(2)3/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 337.42 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 4732780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).