[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate

C24H32N2O3 — CID 118235237

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
SMILESNCCCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O3/c25-18-8-2-5-13-24(28)29-26-23(27)19-22-16-14-21(15-17-22)12-7-6-11-20-9-3-1-4-10-20/h1,3-4,9-10,14-17H,2,5-8,11-13,18-19,25H2,(H,26,27)
InChIKeyDJQILTWGDGODLR-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.89
Rot. Bonds12

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate (PubChem CID 118235237) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
PubChem CID118235237
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
SMILESNCCCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O3/c25-18-8-2-5-13-24(28)29-26-23(27)19-22-16-14-21(15-17-22)12-7-6-11-20-9-3-1-4-10-20/h1,3-4,9-10,14-17H,2,5-8,11-13,18-19,25H2,(H,26,27)
InChIKeyDJQILTWGDGODLR-UHFFFAOYSA-N
XLogP3.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
CID 118235221
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 118235256
13-phenyltridecan-1-amine
CID 19801439
[(8-anilino-8-oxooctanoyl)amino] 3-phenylpropanoate
CID 11589333

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate (CID 118235237) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate is NCCCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate?
The InChIKey is DJQILTWGDGODLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c25-18-8-2-5-13-24(28)29-26-23(27)19-22-16-14-21(15-17-22)12-7-6-11-20-9-3-1-4-10-20/h1,3-4,9-10,14-17H,2,5-8,11-13,18-19,25H2,(H,26,27).
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate has a molecular weight of 396.53 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate is sourced from PubChem (CID 118235237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).