(2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

About (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

(2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 178168840) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID	178168840
Molecular Formula	C20H30N4O5
Molecular Weight	406.48 g/mol
Exact Mass	406.22
IUPAC Name	(2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILES	C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(C3=NCC(CCO)(CCCN)N3)ccc2O1
InChI	InChI=1S/C20H30N4O5/c1-19(29-22,18(26)27)16-6-4-13-11-14(3-5-15(13)28-16)17-23-12-20(24-17,8-10-25)7-2-9-21/h3,5,11,16,25H,2,4,6-10,12,21-22H2,1H3,(H,23,24)(H,26,27)/t16-,19+,20?/m1/s1
InChIKey	DQMHFFWHFWTAEB-UGNHXKFCSA-N
XLogP	0.32
TPSA	152.42 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	0.32
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-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The IUPAC name of (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 178168840) is (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

What is the SMILES notation for (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The canonical SMILES for (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(C3=NCC(CCO)(CCCN)N3)ccc2O1.

What is the InChIKey of (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is DQMHFFWHFWTAEB-UGNHXKFCSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-19(29-22,18(26)27)16-6-4-13-11-14(3-5-15(13)28-16)17-23-12-20(24-17,8-10-25)7-2-9-21/h3,5,11,16,25H,2,4,6-10,12,21-22H2,1H3,(H,23,24)(H,26,27)/t16-,19+,20?/m1/s1.

What are the key properties of (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

(2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 0.32, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 178168840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).