butyl 3-amino-2-hydroxy-2-phenylpropanoate

C13H19NO3 — CID 54483701

IUPACbutyl 3-amino-2-hydroxy-2-phenylpropanoate
SMILESCCCCOC(=O)C(O)(CN)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-3-9-17-12(15)13(16,10-14)11-7-5-4-6-8-11/h4-8,16H,2-3,9-10,14H2,1H3
InChIKeyXQUSXULWGSSIGN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.18
Rot. Bonds6

About butyl 3-amino-2-hydroxy-2-phenylpropanoate

butyl 3-amino-2-hydroxy-2-phenylpropanoate (PubChem CID 54483701) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is butyl 3-amino-2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-hydroxy-2-phenylpropanoate
PubChem CID54483701
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namebutyl 3-amino-2-hydroxy-2-phenylpropanoate
SMILESCCCCOC(=O)C(O)(CN)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-3-9-17-12(15)13(16,10-14)11-7-5-4-6-8-11/h4-8,16H,2-3,9-10,14H2,1H3
InChIKeyXQUSXULWGSSIGN-UHFFFAOYSA-N
XLogP1.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dibromo-2-phenylacetate
CID 67401521
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
butyl 5-phenylnonan-5-yl carbonate
CID 174564437
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 174533756

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-hydroxy-2-phenylpropanoate?
The IUPAC name of butyl 3-amino-2-hydroxy-2-phenylpropanoate (CID 54483701) is butyl 3-amino-2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for butyl 3-amino-2-hydroxy-2-phenylpropanoate?
The canonical SMILES for butyl 3-amino-2-hydroxy-2-phenylpropanoate is CCCCOC(=O)C(O)(CN)c1ccccc1.
What is the InChIKey of butyl 3-amino-2-hydroxy-2-phenylpropanoate?
The InChIKey is XQUSXULWGSSIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-9-17-12(15)13(16,10-14)11-7-5-4-6-8-11/h4-8,16H,2-3,9-10,14H2,1H3.
What are the key properties of butyl 3-amino-2-hydroxy-2-phenylpropanoate?
butyl 3-amino-2-hydroxy-2-phenylpropanoate has a molecular weight of 237.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 54483701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).