3-methylbutyl 2-amino-3-phenylpropanoate

C14H21NO2 — CID 61278471

IUPAC3-methylbutyl 2-amino-3-phenylpropanoate
SMILESCC(C)CCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-11(2)8-9-17-14(16)13(15)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3
InChIKeyWNXZIFJIVLMPAP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.15
Rot. Bonds6

About 3-methylbutyl 2-amino-3-phenylpropanoate

3-methylbutyl 2-amino-3-phenylpropanoate (PubChem CID 61278471) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methylbutyl 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-methylbutyl 2-amino-3-phenylpropanoate
PubChem CID61278471
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-methylbutyl 2-amino-3-phenylpropanoate
SMILESCC(C)CCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-11(2)8-9-17-14(16)13(15)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3
InChIKeyWNXZIFJIVLMPAP-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 142497424
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-amino-3-phenylpropanoate?
The IUPAC name of 3-methylbutyl 2-amino-3-phenylpropanoate (CID 61278471) is 3-methylbutyl 2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-methylbutyl 2-amino-3-phenylpropanoate?
The canonical SMILES for 3-methylbutyl 2-amino-3-phenylpropanoate is CC(C)CCOC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 3-methylbutyl 2-amino-3-phenylpropanoate?
The InChIKey is WNXZIFJIVLMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)8-9-17-14(16)13(15)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3.
What are the key properties of 3-methylbutyl 2-amino-3-phenylpropanoate?
3-methylbutyl 2-amino-3-phenylpropanoate has a molecular weight of 235.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 61278471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).