methyl 4-(3-benzamidobutanoylamino)butanoate

C16H22N2O4 — CID 46419094

IUPACmethyl 4-(3-benzamidobutanoylamino)butanoate
SMILESCOC(=O)CCCNC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-12(18-16(21)13-7-4-3-5-8-13)11-14(19)17-10-6-9-15(20)22-2/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyBBFOZEFUPVPTJO-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.26
Rot. Bonds8

About methyl 4-(3-benzamidobutanoylamino)butanoate

methyl 4-(3-benzamidobutanoylamino)butanoate (PubChem CID 46419094) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-(3-benzamidobutanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-benzamidobutanoylamino)butanoate
PubChem CID46419094
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-(3-benzamidobutanoylamino)butanoate
SMILESCOC(=O)CCCNC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-12(18-16(21)13-7-4-3-5-8-13)11-14(19)17-10-6-9-15(20)22-2/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyBBFOZEFUPVPTJO-UHFFFAOYSA-N
XLogP1.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.26
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

methyl 3-(3-benzamidobutanoylamino)propanoate
CID 134049234
N-[(2S)-4-oxo-4-(3-phenoxypropylamino)butan-2-yl]benzamide
CID 92844284
methyl 4-benzamidobutanoate
CID 13197711
methyl 3-benzamidobutanoate
CID 10857046
N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide
CID 38993001
N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutan-2-yl]benzamide
CID 111334880
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-benzamidobutanoylamino)butanoate?
The IUPAC name of methyl 4-(3-benzamidobutanoylamino)butanoate (CID 46419094) is methyl 4-(3-benzamidobutanoylamino)butanoate.
What is the SMILES notation for methyl 4-(3-benzamidobutanoylamino)butanoate?
The canonical SMILES for methyl 4-(3-benzamidobutanoylamino)butanoate is COC(=O)CCCNC(=O)CC(C)NC(=O)c1ccccc1.
What is the InChIKey of methyl 4-(3-benzamidobutanoylamino)butanoate?
The InChIKey is BBFOZEFUPVPTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(18-16(21)13-7-4-3-5-8-13)11-14(19)17-10-6-9-15(20)22-2/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of methyl 4-(3-benzamidobutanoylamino)butanoate?
methyl 4-(3-benzamidobutanoylamino)butanoate has a molecular weight of 306.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-benzamidobutanoylamino)butanoate is sourced from PubChem (CID 46419094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).