tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid

C17H32N2O7 — CID 158486538

IUPACtert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O5.C4H6O2/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6;1-3(2)4(5)6/h9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18);1H2,2H3,(H,5,6)
InChIKeyHIDZEAAQWIRDBC-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.04
Rot. Bonds5

About tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid

tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid (PubChem CID 158486538) has the molecular formula C17H32N2O7 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid
PubChem CID158486538
Molecular FormulaC17H32N2O7
Molecular Weight376.45 g/mol
Exact Mass376.22
IUPAC Nametert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O5.C4H6O2/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6;1-3(2)4(5)6/h9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18);1H2,2H3,(H,5,6)
InChIKeyHIDZEAAQWIRDBC-UHFFFAOYSA-N
XLogP2.04
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(tert-butylamino)-2-hydroxypropyl]carbamate
CID 84705743
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
CID 91667088
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
tert-butyl N-[(2R)-3-cyclopropyl-2-hydroxypropyl]carbamate
CID 167726889
tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate
CID 10489591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid?
The IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid (CID 158486538) is tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid?
The InChIKey is HIDZEAAQWIRDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5.C4H6O2/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6;1-3(2)4(5)6/h9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18);1H2,2H3,(H,5,6).
What are the key properties of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid?
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid has a molecular weight of 376.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid is sourced from PubChem (CID 158486538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).