methyl (2S)-3-(benzylamino)-2-methylpropanoate

C12H17NO2 — CID 7020995

IUPACmethyl (2S)-3-(benzylamino)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyAMFQVMBTZNGVDU-JTQLQIEISA-N
MW207.27 g/mol
LogP1.59
Rot. Bonds5

About methyl (2S)-3-(benzylamino)-2-methylpropanoate

methyl (2S)-3-(benzylamino)-2-methylpropanoate (PubChem CID 7020995) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2S)-3-(benzylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(benzylamino)-2-methylpropanoate
PubChem CID7020995
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2S)-3-(benzylamino)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyAMFQVMBTZNGVDU-JTQLQIEISA-N
XLogP1.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-(benzylamino)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 114332021
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-methyl-3-(2-phenylpropylamino)propanoate
CID 104591422
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
CID 10086111
methyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 43398410

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(benzylamino)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(benzylamino)-2-methylpropanoate (CID 7020995) is methyl (2S)-3-(benzylamino)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(benzylamino)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(benzylamino)-2-methylpropanoate is COC(=O)[C@@H](C)CNCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(benzylamino)-2-methylpropanoate?
The InChIKey is AMFQVMBTZNGVDU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(benzylamino)-2-methylpropanoate?
methyl (2S)-3-(benzylamino)-2-methylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(benzylamino)-2-methylpropanoate is sourced from PubChem (CID 7020995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).