methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate

C16H26N2O6 — CID 6473868

IUPACmethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)/C=C/C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H26N2O6/c1-9(2)13(15(21)23-5)17-11(19)7-8-12(20)18-14(10(3)4)16(22)24-6/h7-10,13-14H,1-6H3,(H,17,19)(H,18,20)/b8-7+/t13-,14-/m0/s1
InChIKeyHTFDOYQPKACATJ-SWICKSTGSA-N
MW342.39 g/mol
LogP0.17
Rot. Bonds8

About methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate (PubChem CID 6473868) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate
PubChem CID6473868
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Namemethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)/C=C/C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H26N2O6/c1-9(2)13(15(21)23-5)17-11(19)7-8-12(20)18-14(10(3)4)16(22)24-6/h7-10,13-14H,1-6H3,(H,17,19)(H,18,20)/b8-7+/t13-,14-/m0/s1
InChIKeyHTFDOYQPKACATJ-SWICKSTGSA-N
XLogP0.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylbutanoate
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Methyl 2-acryloylaminobutanoate
CID 129752921
methyl (2S)-2-[[(E,2S,5R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,5-dimethyl-6-oxohex-3-enoyl]amino]-3-methylbutanoate
CID 44288514
L-Valine, N-(3-methylbut-2-enoyl)-, ethyl ester
CID 91698354
L-Valine, N-(3-methylbut-2-enoyl)-, propyl ester
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L-Valine, N-(3-methylbut-2-enoyl)-, isobutyl ester
CID 91698356
Fumaric acid bis(leucine methyl ester) amide
CID 11667830

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate (CID 6473868) is methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)/C=C/C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is HTFDOYQPKACATJ-SWICKSTGSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-9(2)13(15(21)23-5)17-11(19)7-8-12(20)18-14(10(3)4)16(22)24-6/h7-10,13-14H,1-6H3,(H,17,19)(H,18,20)/b8-7+/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 342.39 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6473868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).