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

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

(2S)-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 138524167) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-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 Name	(2S)-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	138524167
Molecular Formula	C17H25N5O4
Molecular Weight	363.42 g/mol
Exact Mass	363.19
IUPAC Name	(2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILES	C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1
InChI	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
InChIKey	KFIFIHOHCSGPDJ-CQMOFONCSA-N
XLogP	-0.34
TPSA	144.22 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 138524167) is (2S)-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 (2S)-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 (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1.

What is the InChIKey of (2S)-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-CQMOFONCSA-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 (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?

(2S)-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 (2S)-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 138524167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).