(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid

C24H42N2O6 — CID 59117599

IUPAC(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)/C=C\C(=O)O)C(=O)OCC
InChIInChI=1S/C24H42N2O6/c1-3-5-6-7-8-9-10-11-12-16-21(27)25-19-14-13-15-20(24(31)32-4-2)26-22(28)17-18-23(29)30/h17-18,20H,3-16,19H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-17-/t20-/m0/s1
InChIKeyLWTQZPPZBJDSIJ-IVFAQJDTSA-N
MW454.61 g/mol
LogP3.88
Rot. Bonds20

About (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 59117599) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID59117599
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Name(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)/C=C\C(=O)O)C(=O)OCC
InChIInChI=1S/C24H42N2O6/c1-3-5-6-7-8-9-10-11-12-16-21(27)25-19-14-13-15-20(24(31)32-4-2)26-22(28)17-18-23(29)30/h17-18,20H,3-16,19H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-17-/t20-/m0/s1
InChIKeyLWTQZPPZBJDSIJ-IVFAQJDTSA-N
XLogP3.88
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
CID 23251862
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
CID 174242727
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid (CID 59117599) is (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)/C=C\C(=O)O)C(=O)OCC.
What is the InChIKey of (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LWTQZPPZBJDSIJ-IVFAQJDTSA-N. The full InChI is InChI=1S/C24H42N2O6/c1-3-5-6-7-8-9-10-11-12-16-21(27)25-19-14-13-15-20(24(31)32-4-2)26-22(28)17-18-23(29)30/h17-18,20H,3-16,19H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-17-/t20-/m0/s1.
What are the key properties of (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 454.61 g/mol, XLogP of 3.88, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 59117599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).