propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate

C13H19NO2 — CID 54240932

IUPACpropan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
SMILESCN[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)16-13(15)12(14-3)9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1
InChIKeyQPYBOYVHRKQAGZ-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.77
Rot. Bonds5

About propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate

propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate (PubChem CID 54240932) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
PubChem CID54240932
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepropan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
SMILESCN[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)16-13(15)12(14-3)9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1
InChIKeyQPYBOYVHRKQAGZ-LBPRGKRZSA-N
XLogP1.77
TPSA38.33 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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 169219377
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate (CID 54240932) is propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate is CN[C@@H](Cc1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate?
The InChIKey is QPYBOYVHRKQAGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)16-13(15)12(14-3)9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate?
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate has a molecular weight of 221.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate is sourced from PubChem (CID 54240932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).