(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid

C13H19NO3 — CID 92930759

IUPAC(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
SMILESCCOc1ccccc1CN(C)[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-17-12-8-6-5-7-11(12)9-14(3)10(2)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyUDUZRDASCMCLFD-JTQLQIEISA-N
MW237.30 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid

(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 92930759) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
PubChem CID92930759
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
SMILESCCOc1ccccc1CN(C)[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-17-12-8-6-5-7-11(12)9-14(3)10(2)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyUDUZRDASCMCLFD-JTQLQIEISA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
CID 122036759
2-[(2-ethoxyphenyl)methyl-methylamino]propan-1-ol
CID 115877304
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[(2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036930
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
CID 55122799
2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 54876015
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
2-amino-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 54873662
2-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 63678589
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]-2-methylpropanoate
CID 60966567
2-[methyl-[[2-(2-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122036926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid (CID 92930759) is (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid is CCOc1ccccc1CN(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is UDUZRDASCMCLFD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-17-12-8-6-5-7-11(12)9-14(3)10(2)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid?
(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 92930759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).