methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate

C14H21NO2 — CID 43386362

IUPACmethyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)13(14(16)17-4)15-11(3)12-8-6-5-7-9-12/h5-11,13,15H,1-4H3/t11?,13-/m0/s1
InChIKeyYDLFRCBGGMTYMF-YUZLPWPTSA-N
MW235.33 g/mol
LogP2.53
Rot. Bonds5

About methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate

methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate (PubChem CID 43386362) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
PubChem CID43386362
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)13(14(16)17-4)15-11(3)12-8-6-5-7-9-12/h5-11,13,15H,1-4H3/t11?,13-/m0/s1
InChIKeyYDLFRCBGGMTYMF-YUZLPWPTSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
CID 60722411
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43414590
(2S)-N-tert-butyl-3-methyl-2-[[(1R)-1-phenylethyl]amino]butanamide
CID 101070351
methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
CID 102339823
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 43452194
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
CID 102251917
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate
CID 106757059

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate (CID 43386362) is methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate is COC(=O)[C@@H](NC(C)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate?
The InChIKey is YDLFRCBGGMTYMF-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)13(14(16)17-4)15-11(3)12-8-6-5-7-9-12/h5-11,13,15H,1-4H3/t11?,13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate?
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate is sourced from PubChem (CID 43386362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).