2-methylpropyl 3-amino-2-phenylpropanoate

C13H19NO2 — CID 62876752

IUPAC2-methylpropyl 3-amino-2-phenylpropanoate
SMILESCC(C)COC(=O)C(CN)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)9-16-13(15)12(8-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3
InChIKeyHNSZDNBAQNVQJL-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.93
Rot. Bonds5

About 2-methylpropyl 3-amino-2-phenylpropanoate

2-methylpropyl 3-amino-2-phenylpropanoate (PubChem CID 62876752) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-methylpropyl 3-amino-2-phenylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-amino-2-phenylpropanoate
PubChem CID62876752
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-methylpropyl 3-amino-2-phenylpropanoate
SMILESCC(C)COC(=O)C(CN)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)9-16-13(15)12(8-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3
InChIKeyHNSZDNBAQNVQJL-UHFFFAOYSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
CID 174639853
2-methylbutyl 2-phenylbutanoate
CID 129279414
cyclopropylmethyl 3-amino-2-phenylpropanoate
CID 62878848
3-amino-N-butan-2-yl-N-methyl-2-phenylpropanamide
CID 62879219
aminomethyl 2-phenylbutanoate
CID 175260963
(2S)-3-amino-N,N-dimethyl-2-phenylpropanamide
CID 94888711
bis(2-ethylbutyl) 2,5-diphenylhexanedioate
CID 518262
3-amino-N-(2-amino-2-oxoethyl)-2-phenyl-N-propan-2-ylpropanamide
CID 62877996

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-amino-2-phenylpropanoate?
The IUPAC name of 2-methylpropyl 3-amino-2-phenylpropanoate (CID 62876752) is 2-methylpropyl 3-amino-2-phenylpropanoate.
What is the SMILES notation for 2-methylpropyl 3-amino-2-phenylpropanoate?
The canonical SMILES for 2-methylpropyl 3-amino-2-phenylpropanoate is CC(C)COC(=O)C(CN)c1ccccc1.
What is the InChIKey of 2-methylpropyl 3-amino-2-phenylpropanoate?
The InChIKey is HNSZDNBAQNVQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)9-16-13(15)12(8-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3.
What are the key properties of 2-methylpropyl 3-amino-2-phenylpropanoate?
2-methylpropyl 3-amino-2-phenylpropanoate has a molecular weight of 221.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-amino-2-phenylpropanoate is sourced from PubChem (CID 62876752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).