4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid

C16H24N2O5 — CID 66839987

IUPAC4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid
SMILESNCCCCc1ccc(OCCC(NCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H24N2O5/c17-9-2-1-3-12-4-6-13(7-5-12)23-10-8-14(16(21)22)18-11-15(19)20/h4-7,14,18H,1-3,8-11,17H2,(H,19,20)(H,21,22)
InChIKeyDNRLTJHYDIWGMD-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.86
Rot. Bonds12

About 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid

4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid (PubChem CID 66839987) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid.

Molecular Properties

Compound Name4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid
PubChem CID66839987
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid
SMILESNCCCCc1ccc(OCCC(NCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H24N2O5/c17-9-2-1-3-12-4-6-13(7-5-12)23-10-8-14(16(21)22)18-11-15(19)20/h4-7,14,18H,1-3,8-11,17H2,(H,19,20)(H,21,22)
InChIKeyDNRLTJHYDIWGMD-UHFFFAOYSA-N
XLogP0.86
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butylphenoxy)-2-(propylamino)butanoic acid
CID 115493138
methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
CID 162757829
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
4-[4-(2-methoxyethyl)phenoxy]-2-(propylamino)butanoic acid
CID 63033159
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591
N-[2-[4-(4-aminobutyl)phenoxy]ethyl]aniline
CID 21031130
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
CID 176573985
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
methyl 2-(propylamino)-4-(4-propylphenoxy)butanoate
CID 63034457
(2S)-6-amino-2-(carboxymethylamino)-4-deuteriohexanoic acid
CID 141336404

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid?
The IUPAC name of 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid (CID 66839987) is 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid.
What is the SMILES notation for 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid?
The canonical SMILES for 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid is NCCCCc1ccc(OCCC(NCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid?
The InChIKey is DNRLTJHYDIWGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c17-9-2-1-3-12-4-6-13(7-5-12)23-10-8-14(16(21)22)18-11-15(19)20/h4-7,14,18H,1-3,8-11,17H2,(H,19,20)(H,21,22).
What are the key properties of 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid?
4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.86, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid is sourced from PubChem (CID 66839987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).