tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C15H26N2O5 — CID 155579015

IUPACtert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C15H26N2O5/c1-9(11(16)18)8-10(12(19)21-14(2,3)4)17-13(20)22-15(5,6)7/h10H,1,8H2,2-7H3,(H2,16,18)(H,17,20)/t10-/m0/s1
InChIKeyPQNADHZAKAFGEH-JTQLQIEISA-N
MW314.38 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 155579015) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID155579015
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nametert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C15H26N2O5/c1-9(11(16)18)8-10(12(19)21-14(2,3)4)17-13(20)22-15(5,6)7/h10H,1,8H2,2-7H3,(H2,16,18)(H,17,20)/t10-/m0/s1
InChIKeyPQNADHZAKAFGEH-JTQLQIEISA-N
XLogP1.65
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 155579015) is tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is PQNADHZAKAFGEH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H26N2O5/c1-9(11(16)18)8-10(12(19)21-14(2,3)4)17-13(20)22-15(5,6)7/h10H,1,8H2,2-7H3,(H2,16,18)(H,17,20)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 155579015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).