6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid

C18H24N2O5 — CID 6449058

IUPAC6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCOc1ccc(/C=C(\NC(C)=O)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/b16-12-
InChIKeyPUJJFYRIUAKNBK-VBKFSLOCSA-N
MW348.40 g/mol
LogP1.93
Rot. Bonds10

About 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 6449058) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID6449058
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCOc1ccc(/C=C(\NC(C)=O)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/b16-12-
InChIKeyPUJJFYRIUAKNBK-VBKFSLOCSA-N
XLogP1.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid (CID 6449058) is 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid is COc1ccc(/C=C(\NC(C)=O)C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is PUJJFYRIUAKNBK-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/b16-12-.
What are the key properties of 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 6449058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).