2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid

C17H18N2O4 — CID 156690970

IUPAC2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1cccnc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-19(17(22)23-12-13-6-3-2-4-7-13)15(16(20)21)10-14-8-5-9-18-11-14/h2-9,11,15H,10,12H2,1H3,(H,20,21)
InChIKeyWAWKHNYPDHMOFB-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.35
Rot. Bonds6

About 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid

2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 156690970) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
PubChem CID156690970
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1cccnc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-19(17(22)23-12-13-6-3-2-4-7-13)15(16(20)21)10-14-8-5-9-18-11-14/h2-9,11,15H,10,12H2,1H3,(H,20,21)
InChIKeyWAWKHNYPDHMOFB-UHFFFAOYSA-N
XLogP2.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
lithium;methyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid;hydroxide
CID 167666478
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 70444434
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid (CID 156690970) is 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid is CN(C(=O)OCc1ccccc1)C(Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is WAWKHNYPDHMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-19(17(22)23-12-13-6-3-2-4-7-13)15(16(20)21)10-14-8-5-9-18-11-14/h2-9,11,15H,10,12H2,1H3,(H,20,21).
What are the key properties of 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid?
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 156690970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).