(2-amino-3-methylpentanoyl) hexadecaneperoxoate

C22H43NO4 — CID 140514033

IUPAC(2-amino-3-methylpentanoyl) hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)C(N)C(C)CC
InChIInChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)26-27-22(25)21(23)19(3)5-2/h19,21H,4-18,23H2,1-3H3
InChIKeyNCULRWQXZLYWCK-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.84
Rot. Bonds17

About (2-amino-3-methylpentanoyl) hexadecaneperoxoate

(2-amino-3-methylpentanoyl) hexadecaneperoxoate (PubChem CID 140514033) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (2-amino-3-methylpentanoyl) hexadecaneperoxoate.

Molecular Properties

Compound Name(2-amino-3-methylpentanoyl) hexadecaneperoxoate
PubChem CID140514033
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(2-amino-3-methylpentanoyl) hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)C(N)C(C)CC
InChIInChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)26-27-22(25)21(23)19(3)5-2/h19,21H,4-18,23H2,1-3H3
InChIKeyNCULRWQXZLYWCK-UHFFFAOYSA-N
XLogP5.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylbutanoyl hexaneperoxoate
CID 155737850
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
4-amino-3-methylheptadecan-5-one
CID 116552832
octanoyl 2-octyldodecaneperoxoate
CID 140895237
butanoyl octaneperoxoate
CID 155389347
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
3-methylbutanoyl nonaneperoxoate
CID 155389698
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate
CID 176651544

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylpentanoyl) hexadecaneperoxoate?
The IUPAC name of (2-amino-3-methylpentanoyl) hexadecaneperoxoate (CID 140514033) is (2-amino-3-methylpentanoyl) hexadecaneperoxoate.
What is the SMILES notation for (2-amino-3-methylpentanoyl) hexadecaneperoxoate?
The canonical SMILES for (2-amino-3-methylpentanoyl) hexadecaneperoxoate is CCCCCCCCCCCCCCCC(=O)OOC(=O)C(N)C(C)CC.
What is the InChIKey of (2-amino-3-methylpentanoyl) hexadecaneperoxoate?
The InChIKey is NCULRWQXZLYWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)26-27-22(25)21(23)19(3)5-2/h19,21H,4-18,23H2,1-3H3.
What are the key properties of (2-amino-3-methylpentanoyl) hexadecaneperoxoate?
(2-amino-3-methylpentanoyl) hexadecaneperoxoate has a molecular weight of 385.59 g/mol, XLogP of 5.84, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylpentanoyl) hexadecaneperoxoate is sourced from PubChem (CID 140514033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).