4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid

C18H22N2O3 — CID 122045697

IUPAC4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid
SMILESCc1ccc(O)c(CNC(CCC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C18H22N2O3/c1-13-7-9-17(21)16(20-13)12-19-15(8-10-18(22)23)11-14-5-3-2-4-6-14/h2-7,9,15,19,21H,8,10-12H2,1H3,(H,22,23)
InChIKeyBWRDSVIIMHKZAB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.66
Rot. Bonds8

About 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid

4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid (PubChem CID 122045697) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid
PubChem CID122045697
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid
SMILESCc1ccc(O)c(CNC(CCC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C18H22N2O3/c1-13-7-9-17(21)16(20-13)12-19-15(8-10-18(22)23)11-14-5-3-2-4-6-14/h2-7,9,15,19,21H,8,10-12H2,1H3,(H,22,23)
InChIKeyBWRDSVIIMHKZAB-UHFFFAOYSA-N
XLogP2.66
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]propanoic acid
CID 79163527
4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 120511953
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511898
4-[[4-(methylcarbamoyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511914
4-[(3-methyl-2-propan-2-ylbutyl)amino]-5-phenylpentanoic acid
CID 122045784

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid (CID 122045697) is 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid is Cc1ccc(O)c(CNC(CCC(=O)O)Cc2ccccc2)n1.
What is the InChIKey of 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid?
The InChIKey is BWRDSVIIMHKZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-7-9-17(21)16(20-13)12-19-15(8-10-18(22)23)11-14-5-3-2-4-6-14/h2-7,9,15,19,21H,8,10-12H2,1H3,(H,22,23).
What are the key properties of 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid?
4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122045697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).