benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate

C22H34N2O4 — CID 4685091

IUPACbenzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
SMILESCCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O
InChIInChI=1S/C22H34N2O4/c1-3-4-5-6-7-11-16-23-22(27)20(24-18(2)25)14-15-21(26)28-17-19-12-9-8-10-13-19/h8-10,12-13,20H,3-7,11,14-17H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyFISULKXOAAGMKB-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.49
Rot. Bonds14

About benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate

benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate (PubChem CID 4685091) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
PubChem CID4685091
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namebenzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
SMILESCCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O
InChIInChI=1S/C22H34N2O4/c1-3-4-5-6-7-11-16-23-22(27)20(24-18(2)25)14-15-21(26)28-17-19-12-9-8-10-13-19/h8-10,12-13,20H,3-7,11,14-17H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyFISULKXOAAGMKB-UHFFFAOYSA-N
XLogP3.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate
CID 177487963
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
CID 102426920
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
dibenzyl 2-acetamidohexanedioate
CID 11811063
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
benzyl heptadecanoate
CID 522569
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate?
The IUPAC name of benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate (CID 4685091) is benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate?
The canonical SMILES for benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate is CCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O.
What is the InChIKey of benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate?
The InChIKey is FISULKXOAAGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-4-5-6-7-11-16-23-22(27)20(24-18(2)25)14-15-21(26)28-17-19-12-9-8-10-13-19/h8-10,12-13,20H,3-7,11,14-17H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate?
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate has a molecular weight of 390.52 g/mol, XLogP of 3.49, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate is sourced from PubChem (CID 4685091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).