2-methylpropyl (3R)-4-amino-3-phenylbutanoate

C14H21NO2 — CID 2057331

IUPAC2-methylpropyl (3R)-4-amino-3-phenylbutanoate
SMILESCC(C)COC(=O)C[C@@H](CN)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-11(2)10-17-14(16)8-13(9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m0/s1
InChIKeyZCMRUHHOYMSAFU-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.32
Rot. Bonds6

About 2-methylpropyl (3R)-4-amino-3-phenylbutanoate

2-methylpropyl (3R)-4-amino-3-phenylbutanoate (PubChem CID 2057331) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methylpropyl (3R)-4-amino-3-phenylbutanoate.

Molecular Properties

Compound Name2-methylpropyl (3R)-4-amino-3-phenylbutanoate
PubChem CID2057331
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methylpropyl (3R)-4-amino-3-phenylbutanoate
SMILESCC(C)COC(=O)C[C@@H](CN)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-11(2)10-17-14(16)8-13(9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m0/s1
InChIKeyZCMRUHHOYMSAFU-ZDUSSCGKSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
(3-amino-2-phenylpropyl) 2-aminoacetate
CID 174564415
2-methylpropyl 3-amino-2-phenylpropanoate
CID 62876752
2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
CID 174639853
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
octyl 4-amino-3-phenylbutanoate
CID 69403918
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
CID 91718809
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
2-methylpropyl 3-benzoyl-4-methylpentanoate
CID 91536280
3-methoxy-2-phenylpropan-1-amine
CID 66968828

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R)-4-amino-3-phenylbutanoate?
The IUPAC name of 2-methylpropyl (3R)-4-amino-3-phenylbutanoate (CID 2057331) is 2-methylpropyl (3R)-4-amino-3-phenylbutanoate.
What is the SMILES notation for 2-methylpropyl (3R)-4-amino-3-phenylbutanoate?
The canonical SMILES for 2-methylpropyl (3R)-4-amino-3-phenylbutanoate is CC(C)COC(=O)C[C@@H](CN)c1ccccc1.
What is the InChIKey of 2-methylpropyl (3R)-4-amino-3-phenylbutanoate?
The InChIKey is ZCMRUHHOYMSAFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)10-17-14(16)8-13(9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-methylpropyl (3R)-4-amino-3-phenylbutanoate?
2-methylpropyl (3R)-4-amino-3-phenylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R)-4-amino-3-phenylbutanoate is sourced from PubChem (CID 2057331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).