tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate

C14H24N2O6 — CID 58595231

IUPACtert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C14H24N2O6/c1-7-8-21-13(19)15-10(12(18)16(5)20-6)9-11(17)22-14(2,3)4/h7,10H,1,8-9H2,2-6H3,(H,15,19)/t10-/m0/s1
InChIKeyHWSUVLXNFTUFTF-JTQLQIEISA-N
MW316.35 g/mol
LogP1.02
Rot. Bonds7

About tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate

tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 58595231) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate
PubChem CID58595231
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Nametert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C14H24N2O6/c1-7-8-21-13(19)15-10(12(18)16(5)20-6)9-11(17)22-14(2,3)4/h7,10H,1,8-9H2,2-6H3,(H,15,19)/t10-/m0/s1
InChIKeyHWSUVLXNFTUFTF-JTQLQIEISA-N
XLogP1.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate (CID 58595231) is tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)OC.
What is the InChIKey of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is HWSUVLXNFTUFTF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N2O6/c1-7-8-21-13(19)15-10(12(18)16(5)20-6)9-11(17)22-14(2,3)4/h7,10H,1,8-9H2,2-6H3,(H,15,19)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate?
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 316.35 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 58595231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).