2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C21H29N3O6S — CID 138524117

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCSC1=NCC(c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1
InChIInChI=1S/C21H29N3O6S/c1-20(2,3)29-19(27)24-30-21(4,17(25)26)16-9-7-13-10-12(6-8-15(13)28-16)14-11-22-18(23-14)31-5/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,22,23)(H,24,27)(H,25,26)/t14?,16-,21?/m1/s1
InChIKeyLYCBTFTTZSHERJ-JERHATOGSA-N
MW451.55 g/mol
LogP3.04
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 138524117) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID138524117
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCSC1=NCC(c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1
InChIInChI=1S/C21H29N3O6S/c1-20(2,3)29-19(27)24-30-21(4,17(25)26)16-9-7-13-10-12(6-8-15(13)28-16)14-11-22-18(23-14)31-5/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,22,23)(H,24,27)(H,25,26)/t14?,16-,21?/m1/s1
InChIKeyLYCBTFTTZSHERJ-JERHATOGSA-N
XLogP3.04
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 138524117) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CSC1=NCC(c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)O)O3)N1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is LYCBTFTTZSHERJ-JERHATOGSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-20(2,3)29-19(27)24-30-21(4,17(25)26)16-9-7-13-10-12(6-8-15(13)28-16)14-11-22-18(23-14)31-5/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,22,23)(H,24,27)(H,25,26)/t14?,16-,21?/m1/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 451.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-(2-methylsulfanyl-4,5-dihydro-1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 138524117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).