(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid

C11H16N2O2 — CID 169024929

IUPAC(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cccc(CN)c1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-13-10(11(14)15)6-8-3-2-4-9(5-8)7-12/h2-5,10,13H,6-7,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyWCYLCLIXITXDOZ-JTQLQIEISA-N
MW208.26 g/mol
LogP0.36
Rot. Bonds5

About (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid

(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid (PubChem CID 169024929) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
PubChem CID169024929
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cccc(CN)c1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-13-10(11(14)15)6-8-3-2-4-9(5-8)7-12/h2-5,10,13H,6-7,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyWCYLCLIXITXDOZ-JTQLQIEISA-N
XLogP0.36
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
2-(methylamino)-3-[3-[(Z)-2-phenylethenyl]phenyl]propanoic acid
CID 143394001
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
CID 162376820
4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one
CID 70369927
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 22480525
2-(methylamino)-3-[3-(2H-pyridin-1-yl)phenyl]propanoic acid
CID 175376493
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid (CID 169024929) is (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1cccc(CN)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid?
The InChIKey is WCYLCLIXITXDOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2/c1-13-10(11(14)15)6-8-3-2-4-9(5-8)7-12/h2-5,10,13H,6-7,12H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 169024929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).