ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate

C17H27NO3 — CID 89105125

IUPACethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate
SMILESC/C=C\C=C/C(=C\CC)N[C@@H](C(=O)OCC)[C@@H](C)C(C)=O
InChIInChI=1S/C17H27NO3/c1-6-9-10-12-15(11-7-2)18-16(13(4)14(5)19)17(20)21-8-3/h6,9-13,16,18H,7-8H2,1-5H3/b9-6-,12-10-,15-11+/t13-,16+/m0/s1
InChIKeyAOCYPUIBPIONII-HXAORYASSA-N
MW293.41 g/mol
LogP3.16
Rot. Bonds9

About ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate

ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate (PubChem CID 89105125) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate
PubChem CID89105125
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate
SMILESC/C=C\C=C/C(=C\CC)N[C@@H](C(=O)OCC)[C@@H](C)C(C)=O
InChIInChI=1S/C17H27NO3/c1-6-9-10-12-15(11-7-2)18-16(13(4)14(5)19)17(20)21-8-3/h6,9-13,16,18H,7-8H2,1-5H3/b9-6-,12-10-,15-11+/t13-,16+/m0/s1
InChIKeyAOCYPUIBPIONII-HXAORYASSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate?
The IUPAC name of ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate (CID 89105125) is ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate.
What is the SMILES notation for ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate?
The canonical SMILES for ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate is C/C=C\C=C/C(=C\CC)N[C@@H](C(=O)OCC)[C@@H](C)C(C)=O.
What is the InChIKey of ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate?
The InChIKey is AOCYPUIBPIONII-HXAORYASSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-9-10-12-15(11-7-2)18-16(13(4)14(5)19)17(20)21-8-3/h6,9-13,16,18H,7-8H2,1-5H3/b9-6-,12-10-,15-11+/t13-,16+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate?
ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate has a molecular weight of 293.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-methyl-2-[[(3E,5Z,7Z)-nona-3,5,7-trien-4-yl]amino]-4-oxopentanoate is sourced from PubChem (CID 89105125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).