[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate

C21H26N2O3 — CID 143492703

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
SMILESCC(N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c1-16(22)21(25)26-23-20(24)15-19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14,16H,5-6,9-10,15,22H2,1H3,(H,23,24)
InChIKeyRTSHKRFGSKGZJD-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.72
Rot. Bonds8

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

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate (PubChem CID 143492703) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
PubChem CID143492703
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
SMILESCC(N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c1-16(22)21(25)26-23-20(24)15-19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14,16H,5-6,9-10,15,22H2,1H3,(H,23,24)
InChIKeyRTSHKRFGSKGZJD-UHFFFAOYSA-N
XLogP2.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.72
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] (2S)-2-amino-3-methylbutanoate
CID 59745033
[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
[[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
methyl 2-amino-6-phenylhexanoate
CID 76830671
[[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
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
CID 59745063

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate (CID 143492703) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate is CC(N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate?
The InChIKey is RTSHKRFGSKGZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16(22)21(25)26-23-20(24)15-19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14,16H,5-6,9-10,15,22H2,1H3,(H,23,24).
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate has a molecular weight of 354.45 g/mol, XLogP of 2.72, 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-aminopropanoate is sourced from PubChem (CID 143492703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).