(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid

C15H17N3O2 — CID 164637169

IUPAC(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid
SMILESC[C@@H](CN(C)c1ncncc1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H17N3O2/c1-11(15(19)20)9-18(2)14-13(8-16-10-17-14)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyLOAUNSSQTSTFBM-NSHDSACASA-N
MW271.32 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid

(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 164637169) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid
PubChem CID164637169
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid
SMILESC[C@@H](CN(C)c1ncncc1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H17N3O2/c1-11(15(19)20)9-18(2)14-13(8-16-10-17-14)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyLOAUNSSQTSTFBM-NSHDSACASA-N
XLogP2.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid (CID 164637169) is (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid is C[C@@H](CN(C)c1ncncc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is LOAUNSSQTSTFBM-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11(15(19)20)9-18(2)14-13(8-16-10-17-14)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid?
(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 164637169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).