tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate

C20H32N2O6 — CID 10834561

IUPACtert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate
SMILESCC(=O)C(/C=C/C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(/C)N
InChIInChI=1S/C20H32N2O6/c1-12(21)15(13(2)23)10-9-14(24)11-16(17(25)27-19(3,4)5)22-18(26)28-20(6,7)8/h9-10,16H,11,21H2,1-8H3,(H,22,26)/b10-9+,15-12-/t16-/m0/s1
InChIKeyCORMQPHXDAYVGG-JVMLZAFNSA-N
MW396.48 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate

tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate (PubChem CID 10834561) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate
PubChem CID10834561
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Nametert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate
SMILESCC(=O)C(/C=C/C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(/C)N
InChIInChI=1S/C20H32N2O6/c1-12(21)15(13(2)23)10-9-14(24)11-16(17(25)27-19(3,4)5)22-18(26)28-20(6,7)8/h9-10,16H,11,21H2,1-8H3,(H,22,26)/b10-9+,15-12-/t16-/m0/s1
InChIKeyCORMQPHXDAYVGG-JVMLZAFNSA-N
XLogP2.56
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate
CID 173188802
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-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[(Z,3R)-5,6-diamino-2-oxohex-5-en-3-yl]carbamate
CID 89390053
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate?
The IUPAC name of tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate (CID 10834561) is tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate.
What is the SMILES notation for tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate?
The canonical SMILES for tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate is CC(=O)C(/C=C/C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(/C)N.
What is the InChIKey of tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate?
The InChIKey is CORMQPHXDAYVGG-JVMLZAFNSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-12(21)15(13(2)23)10-9-14(24)11-16(17(25)27-19(3,4)5)22-18(26)28-20(6,7)8/h9-10,16H,11,21H2,1-8H3,(H,22,26)/b10-9+,15-12-/t16-/m0/s1.
What are the key properties of tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate?
tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate has a molecular weight of 396.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate is sourced from PubChem (CID 10834561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).