tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate

C19H34N2O5 — CID 164668750

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O5/c1-13(2)15(22)20-12-10-9-11-14(16(23)25-18(3,4)5)21-17(24)26-19(6,7)8/h14H,1,9-12H2,2-8H3,(H,20,22)(H,21,24)/t14-/m0/s1
InChIKeyBRDRSJANXRKEFG-AWEZNQCLSA-N
MW370.49 g/mol
LogP3.08
Rot. Bonds8

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164668750) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID164668750
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O5/c1-13(2)15(22)20-12-10-9-11-14(16(23)25-18(3,4)5)21-17(24)26-19(6,7)8/h14H,1,9-12H2,2-8H3,(H,20,22)(H,21,24)/t14-/m0/s1
InChIKeyBRDRSJANXRKEFG-AWEZNQCLSA-N
XLogP3.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 164668750) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is BRDRSJANXRKEFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H34N2O5/c1-13(2)15(22)20-12-10-9-11-14(16(23)25-18(3,4)5)21-17(24)26-19(6,7)8/h14H,1,9-12H2,2-8H3,(H,20,22)(H,21,24)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 370.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164668750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).