(Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid

C17H28N2O3 — CID 129260491

IUPAC(Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid
SMILESC=CCC(NCC)C(=O)N[C@H](CC/C(C=C)=C/C)CC(=O)O
InChIInChI=1S/C17H28N2O3/c1-5-9-15(18-8-4)17(22)19-14(12-16(20)21)11-10-13(6-2)7-3/h5-7,14-15,18H,1-2,8-12H2,3-4H3,(H,19,22)(H,20,21)/b13-7+/t14-,15?/m1/s1
InChIKeyBLAOUCCWIMHIGE-KTSHKMAVSA-N
MW308.42 g/mol
LogP2.41
Rot. Bonds12

About (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid

(Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid (PubChem CID 129260491) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid.

Molecular Properties

Compound Name(Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid
PubChem CID129260491
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid
SMILESC=CCC(NCC)C(=O)N[C@H](CC/C(C=C)=C/C)CC(=O)O
InChIInChI=1S/C17H28N2O3/c1-5-9-15(18-8-4)17(22)19-14(12-16(20)21)11-10-13(6-2)7-3/h5-7,14-15,18H,1-2,8-12H2,3-4H3,(H,19,22)(H,20,21)/b13-7+/t14-,15?/m1/s1
InChIKeyBLAOUCCWIMHIGE-KTSHKMAVSA-N
XLogP2.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)pent-4-enamide
CID 129260438
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
2-(ethylamino)hexanedioic acid
CID 88869975
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
9-(prop-2-enoylamino)octadecanoic acid
CID 88669538
(2R)-2-(2-aminopent-4-enoylamino)pentanoic acid
CID 107565006
3-ethylideneoct-1-ene
CID 91511297
ethane;ethene;(Z)-4-ethenylhex-4-enoic acid
CID 177225786
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
CID 134694759
3-(2-acetamidopent-4-enoylamino)propanoic acid
CID 129260462

Frequently Asked Questions

What is the IUPAC name of (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid?
The IUPAC name of (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid (CID 129260491) is (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid.
What is the SMILES notation for (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid?
The canonical SMILES for (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid is C=CCC(NCC)C(=O)N[C@H](CC/C(C=C)=C/C)CC(=O)O.
What is the InChIKey of (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid?
The InChIKey is BLAOUCCWIMHIGE-KTSHKMAVSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-9-15(18-8-4)17(22)19-14(12-16(20)21)11-10-13(6-2)7-3/h5-7,14-15,18H,1-2,8-12H2,3-4H3,(H,19,22)(H,20,21)/b13-7+/t14-,15?/m1/s1.
What are the key properties of (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid?
(Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-6-ethenyl-3-[2-(ethylamino)pent-4-enoylamino]oct-6-enoic acid is sourced from PubChem (CID 129260491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).