amino 2-phenylbutanoate

C10H13NO2 — CID 21430295

IUPACamino 2-phenylbutanoate
SMILESCCC(C(=O)ON)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-2-9(10(12)13-11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3
InChIKeyCHHAXWKYOYUMAD-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.60
Rot. Bonds3

About amino 2-phenylbutanoate

amino 2-phenylbutanoate (PubChem CID 21430295) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is amino 2-phenylbutanoate.

Molecular Properties

Compound Nameamino 2-phenylbutanoate
PubChem CID21430295
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameamino 2-phenylbutanoate
SMILESCCC(C(=O)ON)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-2-9(10(12)13-11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3
InChIKeyCHHAXWKYOYUMAD-UHFFFAOYSA-N
XLogP1.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
ethenyl 2-phenylbutanoate
CID 10932238
carbonochloridoyl 2-phenylbutanoate
CID 88710388
(2R)-2-phenylbutanamide
CID 139147476
nitro 2-phenylbutanoate
CID 69413805
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
2-methylbutyl 2-phenylbutanoate
CID 129279414
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
prop-2-ynyl 2-phenylbutanoate
CID 78790069

Frequently Asked Questions

What is the IUPAC name of amino 2-phenylbutanoate?
The IUPAC name of amino 2-phenylbutanoate (CID 21430295) is amino 2-phenylbutanoate.
What is the SMILES notation for amino 2-phenylbutanoate?
The canonical SMILES for amino 2-phenylbutanoate is CCC(C(=O)ON)c1ccccc1.
What is the InChIKey of amino 2-phenylbutanoate?
The InChIKey is CHHAXWKYOYUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-9(10(12)13-11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3.
What are the key properties of amino 2-phenylbutanoate?
amino 2-phenylbutanoate has a molecular weight of 179.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-phenylbutanoate is sourced from PubChem (CID 21430295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).