2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid

C13H18N3O9P — CID 176979590

IUPAC2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid
SMILESCC(=O)N(C)c1ncccc1CN(CC(=O)O)C(=O)OCOP(=O)(O)O
InChIInChI=1S/C13H18N3O9P/c1-9(17)15(2)12-10(4-3-5-14-12)6-16(7-11(18)19)13(20)24-8-25-26(21,22)23/h3-5H,6-8H2,1-2H3,(H,18,19)(H2,21,22,23)
InChIKeyQZVUNEKSMASXRI-UHFFFAOYSA-N
MW391.27 g/mol
LogP0.15
Rot. Bonds8

About 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid

2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid (PubChem CID 176979590) has the molecular formula C13H18N3O9P and a molecular weight of 391.27 g/mol. Its IUPAC name is 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid
PubChem CID176979590
Molecular FormulaC13H18N3O9P
Molecular Weight391.27 g/mol
Exact Mass391.08
IUPAC Name2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid
SMILESCC(=O)N(C)c1ncccc1CN(CC(=O)O)C(=O)OCOP(=O)(O)O
InChIInChI=1S/C13H18N3O9P/c1-9(17)15(2)12-10(4-3-5-14-12)6-16(7-11(18)19)13(20)24-8-25-26(21,22)23/h3-5H,6-8H2,1-2H3,(H,18,19)(H2,21,22,23)
InChIKeyQZVUNEKSMASXRI-UHFFFAOYSA-N
XLogP0.15
TPSA166.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid (CID 176979590) is 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid is CC(=O)N(C)c1ncccc1CN(CC(=O)O)C(=O)OCOP(=O)(O)O.
What is the InChIKey of 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid?
The InChIKey is QZVUNEKSMASXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O9P/c1-9(17)15(2)12-10(4-3-5-14-12)6-16(7-11(18)19)13(20)24-8-25-26(21,22)23/h3-5H,6-8H2,1-2H3,(H,18,19)(H2,21,22,23).
What are the key properties of 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid?
2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid has a molecular weight of 391.27 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 176979590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).