2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid

C23H43N3O4 — CID 66556284

IUPAC2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid
SMILESCCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C23H43N3O4/c1-4-5-15-18-25(2)23(30)26(3)19-16-13-11-9-7-6-8-10-12-14-17-21(27)24-20-22(28)29/h7,9H,4-6,8,10-20H2,1-3H3,(H,24,27)(H,28,29)/b9-7-
InChIKeyCTURKAXJTJYCFF-CLFYSBASSA-N
MW425.61 g/mol
LogP4.43
Rot. Bonds18

About 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid

2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid (PubChem CID 66556284) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid
PubChem CID66556284
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Name2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid
SMILESCCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C23H43N3O4/c1-4-5-15-18-25(2)23(30)26(3)19-16-13-11-9-7-6-8-10-12-14-17-21(27)24-20-22(28)29/h7,9H,4-6,8,10-20H2,1-3H3,(H,24,27)(H,28,29)/b9-7-
InChIKeyCTURKAXJTJYCFF-CLFYSBASSA-N
XLogP4.43
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid (CID 66556284) is 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid is CCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid?
The InChIKey is CTURKAXJTJYCFF-CLFYSBASSA-N. The full InChI is InChI=1S/C23H43N3O4/c1-4-5-15-18-25(2)23(30)26(3)19-16-13-11-9-7-6-8-10-12-14-17-21(27)24-20-22(28)29/h7,9H,4-6,8,10-20H2,1-3H3,(H,24,27)(H,28,29)/b9-7-.
What are the key properties of 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid?
2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid has a molecular weight of 425.61 g/mol, XLogP of 4.43, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid is sourced from PubChem (CID 66556284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).