(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

C24H34N4O6 — CID 168763148

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H]1CC12CC(/N=C(\N)c1ccc3c(c1)CC[C@H]([C@](C)(ON)C(=O)O)O3)C2
InChIInChI=1S/C24H34N4O6/c1-22(2,3)33-21(31)28-17-12-24(17)10-15(11-24)27-19(25)14-5-7-16-13(9-14)6-8-18(32-16)23(4,34-26)20(29)30/h5,7,9,15,17-18H,6,8,10-12,26H2,1-4H3,(H2,25,27)(H,28,31)(H,29,30)/t15?,17-,18+,23-,24?/m0/s1
InChIKeyMQRPIBPMTNESDL-GWSAXSEVSA-N
MW474.56 g/mol
LogP2.26
Rot. Bonds6

About (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

(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 (PubChem CID 168763148) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168763148
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H]1CC12CC(/N=C(\N)c1ccc3c(c1)CC[C@H]([C@](C)(ON)C(=O)O)O3)C2
InChIInChI=1S/C24H34N4O6/c1-22(2,3)33-21(31)28-17-12-24(17)10-15(11-24)27-19(25)14-5-7-16-13(9-14)6-8-18(32-16)23(4,34-26)20(29)30/h5,7,9,15,17-18H,6,8,10-12,26H2,1-4H3,(H2,25,27)(H,28,31)(H,29,30)/t15?,17-,18+,23-,24?/m0/s1
InChIKeyMQRPIBPMTNESDL-GWSAXSEVSA-N
XLogP2.26
TPSA158.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.26
H-Bond Donors ≤ 54
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H]1CC12CC(/N=C(\N)c1ccc3c(c1)CC[C@H]([C@](C)(ON)C(=O)O)O3)C2.
What is the InChIKey of (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?
The InChIKey is MQRPIBPMTNESDL-GWSAXSEVSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-22(2,3)33-21(31)28-17-12-24(17)10-15(11-24)27-19(25)14-5-7-16-13(9-14)6-8-18(32-16)23(4,34-26)20(29)30/h5,7,9,15,17-18H,6,8,10-12,26H2,1-4H3,(H2,25,27)(H,28,31)(H,29,30)/t15?,17-,18+,23-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.56 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.3]hexan-5-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 168763148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).