(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid

C12H17NO5 — CID 114004624

IUPAC(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCC=C/C=C/C(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H17NO5/c1-3-4-5-6-10(14)13-9(12(16)17)7-8-11(15)18-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)(H,16,17)/b4-3?,6-5+/t9-/m0/s1
InChIKeyMIDCJRSRSMBLCI-GVZAIWAMSA-N
MW255.27 g/mol
LogP0.64
Rot. Bonds7

About (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 114004624) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID114004624
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCC=C/C=C/C(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H17NO5/c1-3-4-5-6-10(14)13-9(12(16)17)7-8-11(15)18-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)(H,16,17)/b4-3?,6-5+/t9-/m0/s1
InChIKeyMIDCJRSRSMBLCI-GVZAIWAMSA-N
XLogP0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.64
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

(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
CID 107039208
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
CID 163123713
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
CID 114004611
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
(2S)-2-[[2-(ethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 114004624) is (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid is CC=C/C=C/C(=O)N[C@@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is MIDCJRSRSMBLCI-GVZAIWAMSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-4-5-6-10(14)13-9(12(16)17)7-8-11(15)18-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)(H,16,17)/b4-3?,6-5+/t9-/m0/s1.
What are the key properties of (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 114004624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).