methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate

C12H16ClNO4 — CID 143411383

IUPACmethyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate
SMILESC=C/C(Cl)=C\C=C/CC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-3-9(13)6-4-5-7-11(16)14-10(8-15)12(17)18-2/h3-6,10,15H,1,7-8H2,2H3,(H,14,16)/b5-4-,9-6+
InChIKeyCOXMKATYUHVKSN-KMOPYBJPSA-N
MW273.72 g/mol
LogP0.89
Rot. Bonds7

About methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate

methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate (PubChem CID 143411383) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate
PubChem CID143411383
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate
SMILESC=C/C(Cl)=C\C=C/CC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-3-9(13)6-4-5-7-11(16)14-10(8-15)12(17)18-2/h3-6,10,15H,1,7-8H2,2H3,(H,14,16)/b5-4-,9-6+
InChIKeyCOXMKATYUHVKSN-KMOPYBJPSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl 3-hydroxy-2-[[2-(2-methoxyethoxy)acetyl]amino]propanoate
CID 43422807
methyl 3-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]propanoate
CID 103021727
(3E,5Z)-3-chloroocta-1,3,5-triene
CID 143682156
methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate
CID 54449855
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
methyl 3-hydroxy-2-[(2-propoxyacetyl)amino]propanoate
CID 104701957
methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate
CID 43623416
methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
CID 86583928
methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate
CID 144633328

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate (CID 143411383) is methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate is C=C/C(Cl)=C\C=C/CC(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate?
The InChIKey is COXMKATYUHVKSN-KMOPYBJPSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-3-9(13)6-4-5-7-11(16)14-10(8-15)12(17)18-2/h3-6,10,15H,1,7-8H2,2H3,(H,14,16)/b5-4-,9-6+.
What are the key properties of methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate has a molecular weight of 273.72 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3Z,5E)-6-chloroocta-3,5,7-trienoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 143411383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).