(2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid

C15H20N2O8 — CID 90269938

IUPAC(2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccnc(C(=O)N[C@@H](CO)C(=O)O)c1OCOC(=O)C(C)C
InChIInChI=1S/C15H20N2O8/c1-8(2)15(22)25-7-24-12-10(23-3)4-5-16-11(12)13(19)17-9(6-18)14(20)21/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyUXMRHNGCZQNYAM-VIFPVBQESA-N
MW356.33 g/mol
LogP-0.20
Rot. Bonds9

About (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 90269938) has the molecular formula C15H20N2O8 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID90269938
Molecular FormulaC15H20N2O8
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Name(2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccnc(C(=O)N[C@@H](CO)C(=O)O)c1OCOC(=O)C(C)C
InChIInChI=1S/C15H20N2O8/c1-8(2)15(22)25-7-24-12-10(23-3)4-5-16-11(12)13(19)17-9(6-18)14(20)21/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyUXMRHNGCZQNYAM-VIFPVBQESA-N
XLogP-0.20
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid (CID 90269938) is (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid is COc1ccnc(C(=O)N[C@@H](CO)C(=O)O)c1OCOC(=O)C(C)C.
What is the InChIKey of (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is UXMRHNGCZQNYAM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20N2O8/c1-8(2)15(22)25-7-24-12-10(23-3)4-5-16-11(12)13(19)17-9(6-18)14(20)21/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 356.33 g/mol, XLogP of -0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90269938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).