4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate

C15H23NO2 — CID 61279025

IUPAC4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)CC(C)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H23NO2/c1-11(2)9-12(3)18-15(17)14(16)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,16H2,1-3H3/t12?,14-/m0/s1
InChIKeySVDWJUNBZUGVOM-PYMCNQPYSA-N
MW249.35 g/mol
LogP2.53
Rot. Bonds6

About 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate

4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate (PubChem CID 61279025) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
PubChem CID61279025
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)CC(C)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H23NO2/c1-11(2)9-12(3)18-15(17)14(16)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,16H2,1-3H3/t12?,14-/m0/s1
InChIKeySVDWJUNBZUGVOM-PYMCNQPYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
CID 67211646
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
CID 91607863
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
CID 175525029
CID 175525029
2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
CID 141457481
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate (CID 61279025) is 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate is CC(C)CC(C)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is SVDWJUNBZUGVOM-PYMCNQPYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)9-12(3)18-15(17)14(16)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,16H2,1-3H3/t12?,14-/m0/s1.
What are the key properties of 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate?
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 249.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 61279025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).