octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate

C18H27ClN2O3 — CID 126673188

IUPACoctyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C18H27ClN2O3/c1-2-3-4-5-6-7-10-24-18(23)16(21)12-17(22)14-9-8-13(19)11-15(14)20/h8-9,11,16H,2-7,10,12,20-21H2,1H3
InChIKeyJEQWDOGPXACLCH-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.73
Rot. Bonds11

About octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate

octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate (PubChem CID 126673188) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameoctyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
PubChem CID126673188
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Nameoctyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C18H27ClN2O3/c1-2-3-4-5-6-7-10-24-18(23)16(21)12-17(22)14-9-8-13(19)11-15(14)20/h8-9,11,16H,2-7,10,12,20-21H2,1H3
InChIKeyJEQWDOGPXACLCH-UHFFFAOYSA-N
XLogP3.73
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide
CID 145273557
hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexadecyl 2,5-dichlorobenzoate
CID 100931505
propyl 2-amino-4-chlorobenzoate
CID 28690133
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
hexyl 2-amino-4-oxopentanoate
CID 87214543
heptyl (2R)-2-aminopentanoate
CID 107565724
dodecyl 2-aminododecanoate
CID 175586127
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate (CID 126673188) is octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate is CCCCCCCCOC(=O)C(N)CC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
The InChIKey is JEQWDOGPXACLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-2-3-4-5-6-7-10-24-18(23)16(21)12-17(22)14-9-8-13(19)11-15(14)20/h8-9,11,16H,2-7,10,12,20-21H2,1H3.
What are the key properties of octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate has a molecular weight of 354.88 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 126673188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).