2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid

C17H25N5O4 — CID 138524168

IUPAC2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESCC(ON)(C(=O)O)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1
InChIInChI=1S/C17H25N5O4/c1-17(26-19,15(23)24)14-5-3-11-8-10(2-4-13(11)25-14)12-9-21-16(22-12)20-7-6-18/h2,4,8,12,14H,3,5-7,9,18-19H2,1H3,(H,23,24)(H2,20,21,22)/t12?,14-,17?/m1/s1
InChIKeyKFIFIHOHCSGPDJ-KDJCLPLCSA-N
MW363.42 g/mol
LogP-0.34
Rot. Bonds6

About 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid

2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 138524168) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID138524168
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESCC(ON)(C(=O)O)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1
InChIInChI=1S/C17H25N5O4/c1-17(26-19,15(23)24)14-5-3-11-8-10(2-4-13(11)25-14)12-9-21-16(22-12)20-7-6-18/h2,4,8,12,14H,3,5-7,9,18-19H2,1H3,(H,23,24)(H2,20,21,22)/t12?,14-,17?/m1/s1
InChIKeyKFIFIHOHCSGPDJ-KDJCLPLCSA-N
XLogP-0.34
TPSA144.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 138524168) is 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.
What is the SMILES notation for 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is CC(ON)(C(=O)O)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1.
What is the InChIKey of 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is KFIFIHOHCSGPDJ-KDJCLPLCSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-17(26-19,15(23)24)14-5-3-11-8-10(2-4-13(11)25-14)12-9-21-16(22-12)20-7-6-18/h2,4,8,12,14H,3,5-7,9,18-19H2,1H3,(H,23,24)(H2,20,21,22)/t12?,14-,17?/m1/s1.
What are the key properties of 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 363.42 g/mol, XLogP of -0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 138524168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).