methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate

C16H26N2O6 — CID 10088745

IUPACmethyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate
SMILESCOC(=O)CC(C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)=C(C)C
InChIInChI=1S/C16H26N2O6/c1-9(2)10(7-13(20)23-6)14(21)18-11(8-12(17)19)15(22)24-16(3,4)5/h11H,7-8H2,1-6H3,(H2,17,19)(H,18,21)/t11-/m0/s1
InChIKeyBMTJQKYGDXNOFI-NSHDSACASA-N
MW342.39 g/mol
LogP0.59
Rot. Bonds7

About methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate

methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate (PubChem CID 10088745) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate
PubChem CID10088745
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Namemethyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate
SMILESCOC(=O)CC(C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)=C(C)C
InChIInChI=1S/C16H26N2O6/c1-9(2)10(7-13(20)23-6)14(21)18-11(8-12(17)19)15(22)24-16(3,4)5/h11H,7-8H2,1-6H3,(H2,17,19)(H,18,21)/t11-/m0/s1
InChIKeyBMTJQKYGDXNOFI-NSHDSACASA-N
XLogP0.59
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate
CID 171621458
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl 2-acetamidobutanoate
CID 14390034
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate?
The IUPAC name of methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate (CID 10088745) is methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate.
What is the SMILES notation for methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate?
The canonical SMILES for methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate is COC(=O)CC(C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)=C(C)C.
What is the InChIKey of methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate?
The InChIKey is BMTJQKYGDXNOFI-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N2O6/c1-9(2)10(7-13(20)23-6)14(21)18-11(8-12(17)19)15(22)24-16(3,4)5/h11H,7-8H2,1-6H3,(H2,17,19)(H,18,21)/t11-/m0/s1.
What are the key properties of methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate?
methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate has a molecular weight of 342.39 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate is sourced from PubChem (CID 10088745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).