methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate

C10H15NO4 — CID 43407051

IUPACmethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
SMILESC/C=C/C=C/C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-3-4-5-6-9(13)11-8(7-12)10(14)15-2/h3-6,8,12H,7H2,1-2H3,(H,11,13)/b4-3+,6-5+
InChIKeyZQJMRLNBPDPALJ-VNKDHWASSA-N
MW213.23 g/mol
LogP-0.23
Rot. Bonds5

About methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate

methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate (PubChem CID 43407051) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
PubChem CID43407051
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
SMILESC/C=C/C=C/C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-3-4-5-6-9(13)11-8(7-12)10(14)15-2/h3-6,8,12H,7H2,1-2H3,(H,11,13)/b4-3+,6-5+
InChIKeyZQJMRLNBPDPALJ-VNKDHWASSA-N
XLogP-0.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
CID 58349001
N-(1-hydroxy-3-methylbutan-2-yl)hexa-2,4-dienamide
CID 79252380
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114004624
N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
CID 107039208
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate (CID 43407051) is methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate is C/C=C/C=C/C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate?
The InChIKey is ZQJMRLNBPDPALJ-VNKDHWASSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-5-6-9(13)11-8(7-12)10(14)15-2/h3-6,8,12H,7H2,1-2H3,(H,11,13)/b4-3+,6-5+.
What are the key properties of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate has a molecular weight of 213.23 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).