2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid

C23H22N2O5 — CID 66853303

IUPAC2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1c(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C23H22N2O5/c1-16(22(27)28)25-19(14-17-8-4-2-5-9-17)12-13-20(21(25)26)24-23(29)30-15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,24,29)(H,27,28)
InChIKeyHGSGMHUGVIYVKC-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.83
Rot. Bonds7

About 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid

2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid (PubChem CID 66853303) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
PubChem CID66853303
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1c(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C23H22N2O5/c1-16(22(27)28)25-19(14-17-8-4-2-5-9-17)12-13-20(21(25)26)24-23(29)30-15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,24,29)(H,27,28)
InChIKeyHGSGMHUGVIYVKC-UHFFFAOYSA-N
XLogP3.83
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-6-(2-phenylethyl)-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66853852
2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66854688
N-(6-benzyl-2-oxo-1-propan-2-yl-3-pyridinyl)-3-phenylpropanamide
CID 57296806
benzyl N-[5-oxo-3,3-di(propan-2-yl)-1,2-dihydroindolizin-6-yl]carbamate
CID 159674072
2-[6-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 18172501
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902
2-[2-hydroxy-6-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 139948436
benzyl N-[2-oxo-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 139631472
N-(6-benzyl-1-ethyl-2-oxo-3-pyridinyl)acetamide
CID 21057251
methyl 2-[2-oxo-6-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 174378849
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-(2-iodophenyl)carbamate
CID 10959121

Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid (CID 66853303) is 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid is CC(C(=O)O)n1c(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid?
The InChIKey is HGSGMHUGVIYVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-16(22(27)28)25-19(14-17-8-4-2-5-9-17)12-13-20(21(25)26)24-23(29)30-15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid?
2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid is sourced from PubChem (CID 66853303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).