methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate

C13H18N2O3 — CID 107273028

IUPACmethyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCc1ccccc1N
InChIInChI=1S/C13H18N2O3/c1-9(13(17)18-2)15-12(16)8-7-10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyLDPAAQRNNMQRMH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.88
Rot. Bonds5

About methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate

methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate (PubChem CID 107273028) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
PubChem CID107273028
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCc1ccccc1N
InChIInChI=1S/C13H18N2O3/c1-9(13(17)18-2)15-12(16)8-7-10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyLDPAAQRNNMQRMH-UHFFFAOYSA-N
XLogP0.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-hydroxyphenyl)propanoylamino]propanoate
CID 60712354
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
CID 120609968
2-[3-(2-aminophenyl)propanoylamino]-N-tert-butylpropanamide;hydrochloride
CID 120609736
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
3-(2-aminophenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)propanamide
CID 106161001
3-(2-aminophenyl)-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]propanamide
CID 120611024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate?
The IUPAC name of methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate (CID 107273028) is methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate?
The canonical SMILES for methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate is COC(=O)C(C)NC(=O)CCc1ccccc1N.
What is the InChIKey of methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate?
The InChIKey is LDPAAQRNNMQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(13(17)18-2)15-12(16)8-7-10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate?
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate is sourced from PubChem (CID 107273028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).