4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C19H26N4O6 — CID 162505361

IUPAC4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)NC(CC(=O)On1nnc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-18(2,3)27-16(25)13(20-17(26)28-19(4,5)6)11-15(24)29-23-14-10-8-7-9-12(14)21-22-23/h7-10,13H,11H2,1-6H3,(H,20,26)
InChIKeyPBMFNURKXFWFOS-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.01
Rot. Bonds5

About 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 162505361) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID162505361
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)NC(CC(=O)On1nnc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-18(2,3)27-16(25)13(20-17(26)28-19(4,5)6)11-15(24)29-23-14-10-8-7-9-12(14)21-22-23/h7-10,13H,11H2,1-6H3,(H,20,26)
InChIKeyPBMFNURKXFWFOS-UHFFFAOYSA-N
XLogP2.01
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
CID 23678679
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142719494
cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476287
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10789764
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509

Frequently Asked Questions

What is the IUPAC name of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 162505361) is 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)NC(CC(=O)On1nnc2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is PBMFNURKXFWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-18(2,3)27-16(25)13(20-17(26)28-19(4,5)6)11-15(24)29-23-14-10-8-7-9-12(14)21-22-23/h7-10,13H,11H2,1-6H3,(H,20,26).
What are the key properties of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 406.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 162505361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).