2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid

C14H19NO3 — CID 156540659

IUPAC2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid
SMILESC=CCOC(c1ccccc1)C(N)(CC)C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-10-18-12(11-8-6-5-7-9-11)14(15,4-2)13(16)17/h3,5-9,12H,1,4,10,15H2,2H3,(H,16,17)
InChIKeyIHRFUZWRPMBACI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.12
Rot. Bonds7

About 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid

2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid (PubChem CID 156540659) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid
PubChem CID156540659
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid
SMILESC=CCOC(c1ccccc1)C(N)(CC)C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-10-18-12(11-8-6-5-7-9-11)14(15,4-2)13(16)17/h3,5-9,12H,1,4,10,15H2,2H3,(H,16,17)
InChIKeyIHRFUZWRPMBACI-UHFFFAOYSA-N
XLogP2.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
(R)-phenyl(prop-2-enoxy)methanol
CID 97012117
(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
(2-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethenyl 2-phenylbutanoate
CID 10932238
(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal
CID 132573827
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid?
The IUPAC name of 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid (CID 156540659) is 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid.
What is the SMILES notation for 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid?
The canonical SMILES for 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid is C=CCOC(c1ccccc1)C(N)(CC)C(=O)O.
What is the InChIKey of 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid?
The InChIKey is IHRFUZWRPMBACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-10-18-12(11-8-6-5-7-9-11)14(15,4-2)13(16)17/h3,5-9,12H,1,4,10,15H2,2H3,(H,16,17).
What are the key properties of 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid?
2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid is sourced from PubChem (CID 156540659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).