2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C21H29N3O4 — CID 170736312

IUPAC2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCC(ON)(C(=O)O)C1CCc2cc(/C(N)=N/CC3CC4(CCC4)C3)ccc2O1
InChIInChI=1S/C21H29N3O4/c1-20(28-23,19(25)26)17-6-4-14-9-15(3-5-16(14)27-17)18(22)24-12-13-10-21(11-13)7-2-8-21/h3,5,9,13,17H,2,4,6-8,10-12,23H2,1H3,(H2,22,24)(H,25,26)
InChIKeyZFYKKUAQNVKONV-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.40
Rot. Bonds6

About 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 170736312) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID170736312
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCC(ON)(C(=O)O)C1CCc2cc(/C(N)=N/CC3CC4(CCC4)C3)ccc2O1
InChIInChI=1S/C21H29N3O4/c1-20(28-23,19(25)26)17-6-4-14-9-15(3-5-16(14)27-17)18(22)24-12-13-10-21(11-13)7-2-8-21/h3,5,9,13,17H,2,4,6-8,10-12,23H2,1H3,(H2,22,24)(H,25,26)
InChIKeyZFYKKUAQNVKONV-UHFFFAOYSA-N
XLogP2.40
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 168891474
tert-butyl (2S)-2-[(2R)-6-[N'-[2-(aminomethyl)-2-fluorospiro[3.3]heptan-6-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-methoxypropanoate
CID 169864175
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763058
(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763079
(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763083
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763101
(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763106
tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 168763119
(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763138
(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.3]hexan-5-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 168763148
(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
(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763164

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 170736312) is 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC(ON)(C(=O)O)C1CCc2cc(/C(N)=N/CC3CC4(CCC4)C3)ccc2O1.
What is the InChIKey of 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is ZFYKKUAQNVKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-20(28-23,19(25)26)17-6-4-14-9-15(3-5-16(14)27-17)18(22)24-12-13-10-21(11-13)7-2-8-21/h3,5,9,13,17H,2,4,6-8,10-12,23H2,1H3,(H2,22,24)(H,25,26).
What are the key properties of 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 170736312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).