3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H18N2O4 — CID 103822530

IUPAC3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccncc1CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-12-7-8-18-10-14(12)9-15(16(20)21)19-17(22)23-11-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyFAYARXWENCAKNE-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.31
Rot. Bonds6

About 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103822530) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103822530
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccncc1CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-12-7-8-18-10-14(12)9-15(16(20)21)19-17(22)23-11-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyFAYARXWENCAKNE-UHFFFAOYSA-N
XLogP2.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717212
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103666164
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 103822530) is 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1ccncc1CC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FAYARXWENCAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-7-8-18-10-14(12)9-15(16(20)21)19-17(22)23-11-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103822530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).