2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

C21H27N2O8P — CID 90975705

IUPAC2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(CP(=O)(OO)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C21H27N2O8P/c1-21(2,3)30-20(26)23-18-10-9-16(12-22-18)11-17(19(24)25)14-32(28,31-27)29-13-15-7-5-4-6-8-15/h4-10,12,17,27H,11,13-14H2,1-3H3,(H,24,25)(H,22,23,26)
InChIKeyMSKKTEUZSGNFAE-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.57
Rot. Bonds10

About 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (PubChem CID 90975705) has the molecular formula C21H27N2O8P and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
PubChem CID90975705
Molecular FormulaC21H27N2O8P
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(CP(=O)(OO)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C21H27N2O8P/c1-21(2,3)30-20(26)23-18-10-9-16(12-22-18)11-17(19(24)25)14-32(28,31-27)29-13-15-7-5-4-6-8-15/h4-10,12,17,27H,11,13-14H2,1-3H3,(H,24,25)(H,22,23,26)
InChIKeyMSKKTEUZSGNFAE-UHFFFAOYSA-N
XLogP4.57
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The IUPAC name of 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (CID 90975705) is 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(CC(CP(=O)(OO)OCc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The InChIKey is MSKKTEUZSGNFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O8P/c1-21(2,3)30-20(26)23-18-10-9-16(12-22-18)11-17(19(24)25)14-32(28,31-27)29-13-15-7-5-4-6-8-15/h4-10,12,17,27H,11,13-14H2,1-3H3,(H,24,25)(H,22,23,26).
What are the key properties of 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid has a molecular weight of 466.43 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 90975705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).