[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate

C15H21NO4 — CID 101186888

IUPAC[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)NC(O)[C@@H](C)OC(=O)/C=C/C=C/C
InChIInChI=1S/C15H21NO4/c1-4-6-8-10-13(17)16-15(19)12(3)20-14(18)11-9-7-5-2/h4-12,15,19H,1-3H3,(H,16,17)/b6-4+,7-5+,10-8+,11-9+/t12-,15?/m1/s1
InChIKeyGEYXWGBYRJAAMK-PBWBBBFBSA-N
MW279.34 g/mol
LogP1.62
Rot. Bonds7

About [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate

[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 101186888) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID101186888
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)NC(O)[C@@H](C)OC(=O)/C=C/C=C/C
InChIInChI=1S/C15H21NO4/c1-4-6-8-10-13(17)16-15(19)12(3)20-14(18)11-9-7-5-2/h4-12,15,19H,1-3H3,(H,16,17)/b6-4+,7-5+,10-8+,11-9+/t12-,15?/m1/s1
InChIKeyGEYXWGBYRJAAMK-PBWBBBFBSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-aminoethyl (2E,4E)-hexa-2,4-dienoate
CID 174536544
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586
tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate
CID 81004460
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
N-(1-hydroxy-3-methylbutan-2-yl)hexa-2,4-dienamide
CID 79252380
1-chlorobutyl hexa-2,4-dienoate
CID 154100983
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
CID 163123713
3-methylpentan-2-yl but-2-enoate
CID 86762558
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 101186888) is [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)NC(O)[C@@H](C)OC(=O)/C=C/C=C/C.
What is the InChIKey of [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is GEYXWGBYRJAAMK-PBWBBBFBSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-6-8-10-13(17)16-15(19)12(3)20-14(18)11-9-7-5-2/h4-12,15,19H,1-3H3,(H,16,17)/b6-4+,7-5+,10-8+,11-9+/t12-,15?/m1/s1.
What are the key properties of [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 279.34 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 101186888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).