(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid

C19H22N3O9P — CID 155487802

IUPAC(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
SMILESCC1NC=C(COP(=O)(O)O)C(/C=N/[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)C(=O)O)C1=O
InChIInChI=1S/C19H22N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,10,12,15,20,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t10?,12?,15-,19+/m0/s1
InChIKeyCMVWOQKNSDXFPD-RZUPPSGPSA-N
MW467.37 g/mol
LogP-0.09
Rot. Bonds8

About (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid

(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid (PubChem CID 155487802) has the molecular formula C19H22N3O9P and a molecular weight of 467.37 g/mol. Its IUPAC name is (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
PubChem CID155487802
Molecular FormulaC19H22N3O9P
Molecular Weight467.37 g/mol
Exact Mass467.11
IUPAC Name(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
SMILESCC1NC=C(COP(=O)(O)O)C(/C=N/[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)C(=O)O)C1=O
InChIInChI=1S/C19H22N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,10,12,15,20,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t10?,12?,15-,19+/m0/s1
InChIKeyCMVWOQKNSDXFPD-RZUPPSGPSA-N
XLogP-0.09
TPSA194.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
The IUPAC name of (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid (CID 155487802) is (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
The canonical SMILES for (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid is CC1NC=C(COP(=O)(O)O)C(/C=N/[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)C(=O)O)C1=O.
What is the InChIKey of (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
The InChIKey is CMVWOQKNSDXFPD-RZUPPSGPSA-N. The full InChI is InChI=1S/C19H22N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,10,12,15,20,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t10?,12?,15-,19+/m0/s1.
What are the key properties of (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid has a molecular weight of 467.37 g/mol, XLogP of -0.09, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid is sourced from PubChem (CID 155487802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).