[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate

C16H25NO2 — CID 121462821

IUPAC[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCC(C)[C@@H](Cc1ccccc1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C16H25NO2/c1-11(2)15(10-14-8-6-5-7-9-14)13(4)19-16(18)12(3)17/h5-9,11-13,15H,10,17H2,1-4H3/t12-,13-,15+/m0/s1
InChIKeyRYSKGLUZEQNDBP-KCQAQPDRSA-N
MW263.38 g/mol
LogP2.78
Rot. Bonds6

About [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate

[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121462821) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate
PubChem CID121462821
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCC(C)[C@@H](Cc1ccccc1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C16H25NO2/c1-11(2)15(10-14-8-6-5-7-9-14)13(4)19-16(18)12(3)17/h5-9,11-13,15H,10,17H2,1-4H3/t12-,13-,15+/m0/s1
InChIKeyRYSKGLUZEQNDBP-KCQAQPDRSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
benzyl (2S)-2-aminopropanoate
CID 726858
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 162311461
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
4-amino-5-phenylpentane-2,3-dione
CID 20504562
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate (CID 121462821) is [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate is CC(C)[C@@H](Cc1ccccc1)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is RYSKGLUZEQNDBP-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)15(10-14-8-6-5-7-9-14)13(4)19-16(18)12(3)17/h5-9,11-13,15H,10,17H2,1-4H3/t12-,13-,15+/m0/s1.
What are the key properties of [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 263.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).