phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate

C19H21NO4 — CID 158712711

IUPACphenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate
SMILESNC(Cc1ccccc1)C(=O)OCCCC(=O)Oc1ccccc1
InChIInChI=1S/C19H21NO4/c20-17(14-15-8-3-1-4-9-15)19(22)23-13-7-12-18(21)24-16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14,20H2
InChIKeyIIXUIYYMWCGSNY-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.49
Rot. Bonds8

About phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate

phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate (PubChem CID 158712711) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate.

Molecular Properties

Compound Namephenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate
PubChem CID158712711
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namephenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate
SMILESNC(Cc1ccccc1)C(=O)OCCCC(=O)Oc1ccccc1
InChIInChI=1S/C19H21NO4/c20-17(14-15-8-3-1-4-9-15)19(22)23-13-7-12-18(21)24-16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14,20H2
InChIKeyIIXUIYYMWCGSNY-UHFFFAOYSA-N
XLogP2.49
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate?
The IUPAC name of phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate (CID 158712711) is phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate.
What is the SMILES notation for phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate?
The canonical SMILES for phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate is NC(Cc1ccccc1)C(=O)OCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate?
The InChIKey is IIXUIYYMWCGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c20-17(14-15-8-3-1-4-9-15)19(22)23-13-7-12-18(21)24-16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14,20H2.
What are the key properties of phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate?
phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate has a molecular weight of 327.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate is sourced from PubChem (CID 158712711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).