(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C19H28N4O5 — CID 168763154

IUPAC(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/[C@H]3CCN[C@H](CO)C3)ccc2O1
InChIInChI=1S/C19H28N4O5/c1-19(28-21,18(25)26)16-5-3-11-8-12(2-4-15(11)27-16)17(20)23-13-6-7-22-14(9-13)10-24/h2,4,8,13-14,16,22,24H,3,5-7,9-10,21H2,1H3,(H2,20,23)(H,25,26)/t13-,14-,16+,19-/m0/s1
InChIKeyDOZKKGTWIBQZCO-BFIPOCKSSA-N
MW392.46 g/mol
LogP-0.07
Rot. Bonds6

About (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 168763154) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID168763154
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/[C@H]3CCN[C@H](CO)C3)ccc2O1
InChIInChI=1S/C19H28N4O5/c1-19(28-21,18(25)26)16-5-3-11-8-12(2-4-15(11)27-16)17(20)23-13-6-7-22-14(9-13)10-24/h2,4,8,13-14,16,22,24H,3,5-7,9-10,21H2,1H3,(H2,20,23)(H,25,26)/t13-,14-,16+,19-/m0/s1
InChIKeyDOZKKGTWIBQZCO-BFIPOCKSSA-N
XLogP-0.07
TPSA152.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 168763154) is (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/[C@H]3CCN[C@H](CO)C3)ccc2O1.
What is the InChIKey of (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is DOZKKGTWIBQZCO-BFIPOCKSSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-19(28-21,18(25)26)16-5-3-11-8-12(2-4-15(11)27-16)17(20)23-13-6-7-22-14(9-13)10-24/h2,4,8,13-14,16,22,24H,3,5-7,9-10,21H2,1H3,(H2,20,23)(H,25,26)/t13-,14-,16+,19-/m0/s1.
What are the key properties of (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of -0.07, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 168763154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).