[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride

C20H25ClN2O3 — CID 118235121

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O3.ClH/c21-15-20(24)25-22-19(23)14-18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16;/h1-3,6-7,10-13H,4-5,8-9,14-15,21H2,(H,22,23);1H
InChIKeySAXPQMSWGXFWHO-UHFFFAOYSA-N
MW376.88 g/mol
LogP2.75
Rot. Bonds8

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride (PubChem CID 118235121) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
PubChem CID118235121
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O3.ClH/c21-15-20(24)25-22-19(23)14-18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16;/h1-3,6-7,10-13H,4-5,8-9,14-15,21H2,(H,22,23);1H
InChIKeySAXPQMSWGXFWHO-UHFFFAOYSA-N
XLogP2.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.75
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] 6-aminohexanoate
CID 118235237
[[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-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
CID 59745033
[[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-cyclohexylpropanoate
CID 118235221
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
CID 118235193
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate
CID 118235232

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride (CID 118235121) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride is Cl.NCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride?
The InChIKey is SAXPQMSWGXFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.ClH/c21-15-20(24)25-22-19(23)14-18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16;/h1-3,6-7,10-13H,4-5,8-9,14-15,21H2,(H,22,23);1H.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride has a molecular weight of 376.88 g/mol, XLogP of 2.75, 8 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] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 118235121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).