3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H18N2O5 — CID 103717212

IUPAC3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(O)c(CC(NC(=O)OCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H18N2O5/c1-11-7-8-15(20)13(18-11)9-14(16(21)22)19-17(23)24-10-12-5-3-2-4-6-12/h2-8,14,20H,9-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyDFQZJCZBPPDVNL-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.02
Rot. Bonds6

About 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103717212) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103717212
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(O)c(CC(NC(=O)OCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H18N2O5/c1-11-7-8-15(20)13(18-11)9-14(16(21)22)19-17(23)24-10-12-5-3-2-4-6-12/h2-8,14,20H,9-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyDFQZJCZBPPDVNL-UHFFFAOYSA-N
XLogP2.02
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166000296
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 103717212) is 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1ccc(O)c(CC(NC(=O)OCc2ccccc2)C(=O)O)n1.
What is the InChIKey of 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is DFQZJCZBPPDVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-7-8-15(20)13(18-11)9-14(16(21)22)19-17(23)24-10-12-5-3-2-4-6-12/h2-8,14,20H,9-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103717212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).