propan-2-yl 3-(4-benzamidobutanoylamino)propanoate

C17H24N2O4 — CID 51256546

IUPACpropan-2-yl 3-(4-benzamidobutanoylamino)propanoate
SMILESCC(C)OC(=O)CCNC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-13(2)23-16(21)10-12-18-15(20)9-6-11-19-17(22)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyXIKUZANPBNNZFO-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.65
Rot. Bonds9

About propan-2-yl 3-(4-benzamidobutanoylamino)propanoate

propan-2-yl 3-(4-benzamidobutanoylamino)propanoate (PubChem CID 51256546) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is propan-2-yl 3-(4-benzamidobutanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-benzamidobutanoylamino)propanoate
PubChem CID51256546
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namepropan-2-yl 3-(4-benzamidobutanoylamino)propanoate
SMILESCC(C)OC(=O)CCNC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-13(2)23-16(21)10-12-18-15(20)9-6-11-19-17(22)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyXIKUZANPBNNZFO-UHFFFAOYSA-N
XLogP1.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.65
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

propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
CID 51256412
N-[4-(3-hydroxybutylamino)-4-oxobutyl]benzamide
CID 111433432
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
methyl 4-benzamidobutanoate
CID 13197711
propan-2-yl 4-(benzamidomethylsulfanyl)butanoate
CID 174352991
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
N-[4-[[(2R)-2-(ethylamino)propyl]amino]-4-oxobutyl]benzamide
CID 120653741
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-[6-(2-hydroxypropylamino)-6-oxohexyl]benzamide
CID 110839352
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-benzamidobutanoylamino)propanoate?
The IUPAC name of propan-2-yl 3-(4-benzamidobutanoylamino)propanoate (CID 51256546) is propan-2-yl 3-(4-benzamidobutanoylamino)propanoate.
What is the SMILES notation for propan-2-yl 3-(4-benzamidobutanoylamino)propanoate?
The canonical SMILES for propan-2-yl 3-(4-benzamidobutanoylamino)propanoate is CC(C)OC(=O)CCNC(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 3-(4-benzamidobutanoylamino)propanoate?
The InChIKey is XIKUZANPBNNZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13(2)23-16(21)10-12-18-15(20)9-6-11-19-17(22)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,20)(H,19,22).
What are the key properties of propan-2-yl 3-(4-benzamidobutanoylamino)propanoate?
propan-2-yl 3-(4-benzamidobutanoylamino)propanoate has a molecular weight of 320.39 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-benzamidobutanoylamino)propanoate is sourced from PubChem (CID 51256546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).