methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate

C13H18N2O3 — CID 82546914

IUPACmethyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1CN
InChIInChI=1S/C13H18N2O3/c1-18-12(16)7-4-8-15-13(17)11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-9,14H2,1H3,(H,15,17)
InChIKeyBDEZCVURHSSGBQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.83
Rot. Bonds6

About methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate

methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate (PubChem CID 82546914) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate
PubChem CID82546914
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1CN
InChIInChI=1S/C13H18N2O3/c1-18-12(16)7-4-8-15-13(17)11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-9,14H2,1H3,(H,15,17)
InChIKeyBDEZCVURHSSGBQ-UHFFFAOYSA-N
XLogP0.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.83
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 4-[(2-benzylbenzoyl)amino]butanoate
CID 112794767
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 4-[(2-benzoylbenzoyl)amino]butanoate
CID 33234645
methyl 4-benzamidobutanoate
CID 13197711
methyl 3-[2-(2-phenylethylcarbamoyl)phenyl]propanoate
CID 19838192
ethyl 4-[(2-methoxybenzoyl)amino]butanoate
CID 60637531
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 67654054
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate (CID 82546914) is methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate is COC(=O)CCCNC(=O)c1ccccc1CN.
What is the InChIKey of methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate?
The InChIKey is BDEZCVURHSSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-12(16)7-4-8-15-13(17)11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-9,14H2,1H3,(H,15,17).
What are the key properties of methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate?
methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate has a molecular weight of 250.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate is sourced from PubChem (CID 82546914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).