(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid

C15H16N2O2 — CID 162376820

IUPAC(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
SMILESCN[C@@H](Cc1cccc(-c2ccncc2)c1)C(=O)O
InChIInChI=1S/C15H16N2O2/c1-16-14(15(18)19)10-11-3-2-4-13(9-11)12-5-7-17-8-6-12/h2-9,14,16H,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyMLIHLPMHFFQLQH-AWEZNQCLSA-N
MW256.31 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid

(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid (PubChem CID 162376820) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
PubChem CID162376820
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
SMILESCN[C@@H](Cc1cccc(-c2ccncc2)c1)C(=O)O
InChIInChI=1S/C15H16N2O2/c1-16-14(15(18)19)10-11-3-2-4-13(9-11)12-5-7-17-8-6-12/h2-9,14,16H,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyMLIHLPMHFFQLQH-AWEZNQCLSA-N
XLogP1.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
2-(methylamino)-3-[3-[(Z)-2-phenylethenyl]phenyl]propanoic acid
CID 143394001
2-[[(2S)-3-oxo-1-phenyl-4-(3-pyridin-4-ylphenyl)butan-2-yl]amino]acetic acid
CID 159573028
(2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59876674
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid
CID 155128029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid (CID 162376820) is (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid is CN[C@@H](Cc1cccc(-c2ccncc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid?
The InChIKey is MLIHLPMHFFQLQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-16-14(15(18)19)10-11-3-2-4-13(9-11)12-5-7-17-8-6-12/h2-9,14,16H,10H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid?
(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid has a molecular weight of 256.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 162376820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).