[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C17H27NO4 — CID 90926430

IUPAC[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESC=CC[C@@H]1O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]1C
InChIInChI=1S/C17H27NO4/c1-6-7-16-11(2)10-15(13(4)22-16)18-17(20)9-8-12(3)21-14(5)19/h6,8-9,11-13,15-16H,1,7,10H2,2-5H3,(H,18,20)/t11-,12-,13+,15+,16-/m0/s1
InChIKeyMJWSAUYYUNEFES-CNBXADPUSA-N
MW309.41 g/mol
LogP2.37
Rot. Bonds6

About [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90926430) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID90926430
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESC=CC[C@@H]1O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]1C
InChIInChI=1S/C17H27NO4/c1-6-7-16-11(2)10-15(13(4)22-16)18-17(20)9-8-12(3)21-14(5)19/h6,8-9,11-13,15-16H,1,7,10H2,2-5H3,(H,18,20)/t11-,12-,13+,15+,16-/m0/s1
InChIKeyMJWSAUYYUNEFES-CNBXADPUSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Related Compounds

Spliceostatin E
CID 90123658
Spliceostatin G
CID 118711959
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 11544078
(S,Z)-5-((2R,3R,5S,6S)-2,5-dimethyl-6-((E)-3-methylpenta-2,4-dienyl)-tetrahydro-2H-pyran-3-ylamino)-5-oxopent-3-en-2-yl acetate
CID 11660299
[(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 135024501
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 138977447
(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]pent-2-enamide
CID 178338231
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 178338232
[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate
CID 45029412
(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide
CID 58223638
(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]-4-methylpent-2-enamide
CID 58223639
(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-prop-2-enyloxan-3-yl]pent-2-enamide
CID 58223645

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90926430) is [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is C=CC[C@@H]1O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]1C.
What is the InChIKey of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is MJWSAUYYUNEFES-CNBXADPUSA-N. The full InChI is InChI=1S/C17H27NO4/c1-6-7-16-11(2)10-15(13(4)22-16)18-17(20)9-8-12(3)21-14(5)19/h6,8-9,11-13,15-16H,1,7,10H2,2-5H3,(H,18,20)/t11-,12-,13+,15+,16-/m0/s1.
What are the key properties of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 309.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90926430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).