butyl (2S)-2-amino-3-phenylpropanoate

C13H19NO2 — CID 11402655

IUPACbutyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,14H2,1H3/t12-/m0/s1
InChIKeyVSFDFIPJWOBYLZ-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.90
Rot. Bonds6

About butyl (2S)-2-amino-3-phenylpropanoate

butyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 11402655) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is butyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-amino-3-phenylpropanoate
PubChem CID11402655
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebutyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,14H2,1H3/t12-/m0/s1
InChIKeyVSFDFIPJWOBYLZ-LBPRGKRZSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of butyl (2S)-2-amino-3-phenylpropanoate (CID 11402655) is butyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for butyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for butyl (2S)-2-amino-3-phenylpropanoate is CCCCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of butyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is VSFDFIPJWOBYLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,14H2,1H3/t12-/m0/s1.
What are the key properties of butyl (2S)-2-amino-3-phenylpropanoate?
butyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 221.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 11402655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).