4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate

C23H44N2O5 — CID 91729869

IUPAC4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCCCC(C)C
InChIInChI=1S/C23H44N2O5/c1-6-9-14-19(25-23(28)30-16-11-8-3)21(26)24-20(15-10-7-2)22(27)29-17-12-13-18(4)5/h18-20H,6-17H2,1-5H3,(H,24,26)(H,25,28)
InChIKeyAOKBFUWNGVJQFN-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.73
Rot. Bonds17

About 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate

4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91729869) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91729869
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Name4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCCCC(C)C
InChIInChI=1S/C23H44N2O5/c1-6-9-14-19(25-23(28)30-16-11-8-3)21(26)24-20(15-10-7-2)22(27)29-17-12-13-18(4)5/h18-20H,6-17H2,1-5H3,(H,24,26)(H,25,28)
InChIKeyAOKBFUWNGVJQFN-UHFFFAOYSA-N
XLogP4.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91722992
4-methylpentyl 2-[2-(2-methoxyethoxycarbonylamino)pentanoylamino]pentanoate
CID 91726640
propyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 91718605
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate (CID 91729869) is 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate is CCCCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is AOKBFUWNGVJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-6-9-14-19(25-23(28)30-16-11-8-3)21(26)24-20(15-10-7-2)22(27)29-17-12-13-18(4)5/h18-20H,6-17H2,1-5H3,(H,24,26)(H,25,28).
What are the key properties of 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate?
4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 428.61 g/mol, XLogP of 4.73, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).