[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate

C23H30N2O3 — CID 59745033

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O3/c1-17(2)22(24)23(27)28-25-21(26)16-20-14-12-19(13-15-20)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15,17,22H,6-7,10-11,16,24H2,1-2H3,(H,25,26)/t22-/m0/s1
InChIKeyUSJBZVLHFNGIDT-QFIPXVFZSA-N
MW382.50 g/mol
LogP3.35
Rot. Bonds9

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate (PubChem CID 59745033) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
PubChem CID59745033
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O3/c1-17(2)22(24)23(27)28-25-21(26)16-20-14-12-19(13-15-20)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15,17,22H,6-7,10-11,16,24H2,1-2H3,(H,25,26)/t22-/m0/s1
InChIKeyUSJBZVLHFNGIDT-QFIPXVFZSA-N
XLogP3.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.35
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] 2-aminopropanoate
CID 143492703
[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
CID 118235193
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
CID 140632385
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid
CID 67721375
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate
CID 89470650

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate (CID 59745033) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate?
The InChIKey is USJBZVLHFNGIDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(2)22(24)23(27)28-25-21(26)16-20-14-12-19(13-15-20)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15,17,22H,6-7,10-11,16,24H2,1-2H3,(H,25,26)/t22-/m0/s1.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate has a molecular weight of 382.50 g/mol, XLogP of 3.35, 9 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] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 59745033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).