(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid

C18H20N2O3 — CID 129401449

IUPAC(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
SMILESCc1ccc(CC(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)cn1
InChIInChI=1S/C18H20N2O3/c1-12(18(22)23)9-14-5-7-16(8-6-14)20-17(21)10-15-4-3-13(2)19-11-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t12-/m1/s1
InChIKeyBQHHPVPWNLTDLR-GFCCVEGCSA-N
MW312.37 g/mol
LogP2.83
Rot. Bonds6

About (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid

(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid (PubChem CID 129401449) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
PubChem CID129401449
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
SMILESCc1ccc(CC(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)cn1
InChIInChI=1S/C18H20N2O3/c1-12(18(22)23)9-14-5-7-16(8-6-14)20-17(21)10-15-4-3-13(2)19-11-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t12-/m1/s1
InChIKeyBQHHPVPWNLTDLR-GFCCVEGCSA-N
XLogP2.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-ethylphenyl)-2-(6-methyl-3-pyridinyl)acetamide
CID 47259711
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
(2R)-2-methyl-3-[4-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]propanoic acid
CID 129401481
2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
CID 120541424
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
N-(3,4-difluorophenyl)-2-(6-methyl-3-pyridinyl)acetamide
CID 71940458
2-(6-methyl-3-pyridinyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]acetamide
CID 87039150
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541133
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid (CID 129401449) is (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid is Cc1ccc(CC(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)cn1.
What is the InChIKey of (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is BQHHPVPWNLTDLR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12(18(22)23)9-14-5-7-16(8-6-14)20-17(21)10-15-4-3-13(2)19-11-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid?
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 129401449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).