pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate

C19H28N2O4 — CID 91710666

IUPACpentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate
SMILESCCCCCOC(=O)CCNC(=O)CCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O4/c1-3-4-5-14-25-18(23)11-13-20-17(22)10-12-21-19(24)16-8-6-15(2)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyLMWPQSVDJAGGKK-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.35
Rot. Bonds11

About pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate

pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate (PubChem CID 91710666) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Namepentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate
PubChem CID91710666
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namepentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate
SMILESCCCCCOC(=O)CCNC(=O)CCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O4/c1-3-4-5-14-25-18(23)11-13-20-17(22)10-12-21-19(24)16-8-6-15(2)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyLMWPQSVDJAGGKK-UHFFFAOYSA-N
XLogP2.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.35
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

undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
nonyl 3-[(3-methylbenzoyl)amino]propanoate
CID 91710771
ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
dodecyl 3-(octanoylamino)propanoate
CID 91714455
hexyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710225
dodecyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710231
butyl 3-(furan-3-carbonylamino)propanoate
CID 112727943
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
nonyl 3-[(3-methoxybenzoyl)amino]propanoate
CID 91715386
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542

Frequently Asked Questions

What is the IUPAC name of pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate?
The IUPAC name of pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate (CID 91710666) is pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate.
What is the SMILES notation for pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate?
The canonical SMILES for pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate is CCCCCOC(=O)CCNC(=O)CCNC(=O)c1ccc(C)cc1.
What is the InChIKey of pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate?
The InChIKey is LMWPQSVDJAGGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-3-4-5-14-25-18(23)11-13-20-17(22)10-12-21-19(24)16-8-6-15(2)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate?
pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate has a molecular weight of 348.44 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate is sourced from PubChem (CID 91710666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).