(2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid

C22H30N4O6 — CID 138524245

IUPAC(2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@H](ON)C(=O)O)O3)cn1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-9-4-10-26-13-16(12-25-26)14-5-7-17-15(11-14)6-8-18(30-17)19(32-23)20(27)28/h5,7,11-13,18-19H,4,6,8-10,23H2,1-3H3,(H,24,29)(H,27,28)/t18-,19+/m1/s1
InChIKeyDWAVLYMKPWBIKJ-MOPGFXCFSA-N
MW446.50 g/mol
LogP2.50
Rot. Bonds8

About (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid

(2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 138524245) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID138524245
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name(2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@H](ON)C(=O)O)O3)cn1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-9-4-10-26-13-16(12-25-26)14-5-7-17-15(11-14)6-8-18(30-17)19(32-23)20(27)28/h5,7,11-13,18-19H,4,6,8-10,23H2,1-3H3,(H,24,29)(H,27,28)/t18-,19+/m1/s1
InChIKeyDWAVLYMKPWBIKJ-MOPGFXCFSA-N
XLogP2.50
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 138524245) is (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@H](ON)C(=O)O)O3)cn1.
What is the InChIKey of (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is DWAVLYMKPWBIKJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-9-4-10-26-13-16(12-25-26)14-5-7-17-15(11-14)6-8-18(30-17)19(32-23)20(27)28/h5,7,11-13,18-19H,4,6,8-10,23H2,1-3H3,(H,24,29)(H,27,28)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
(2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 446.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminooxy-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 138524245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).