methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate

C18H26N2O4 — CID 60513877

IUPACmethyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
SMILESCCCCCCCC(=O)Nc1cccc(C(=O)NCC(=O)OC)c1
InChIInChI=1S/C18H26N2O4/c1-3-4-5-6-7-11-16(21)20-15-10-8-9-14(12-15)18(23)19-13-17(22)24-2/h8-10,12H,3-7,11,13H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyIBIPBBCVFYZZKQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.89
Rot. Bonds10

About methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate

methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate (PubChem CID 60513877) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
PubChem CID60513877
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
SMILESCCCCCCCC(=O)Nc1cccc(C(=O)NCC(=O)OC)c1
InChIInChI=1S/C18H26N2O4/c1-3-4-5-6-7-11-16(21)20-15-10-8-9-14(12-15)18(23)19-13-17(22)24-2/h8-10,12H,3-7,11,13H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyIBIPBBCVFYZZKQ-UHFFFAOYSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
methyl 3-(decanoylamino)benzoate
CID 142485980
3-(heptanoylamino)benzamide
CID 54789184
methyl 2-[(3-hexylbenzoyl)amino]acetate
CID 138465630
methyl 2-[[3-[[2-(4-propoxyphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 55750199
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate
CID 55962015
N-[(2R)-butan-2-yl]-3-(hexanoylamino)benzamide
CID 42579564
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
N-(3-bromophenyl)heptanamide
CID 4596383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate (CID 60513877) is methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate is CCCCCCCC(=O)Nc1cccc(C(=O)NCC(=O)OC)c1.
What is the InChIKey of methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate?
The InChIKey is IBIPBBCVFYZZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-4-5-6-7-11-16(21)20-15-10-8-9-14(12-15)18(23)19-13-17(22)24-2/h8-10,12H,3-7,11,13H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate?
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate has a molecular weight of 334.42 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate is sourced from PubChem (CID 60513877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).