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

C15H22N2O3 — CID 106590886

IUPACmethyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(C)c1cccc(N)c1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(15(19)20-4)17-14(18)10(3)11-6-5-7-12(16)8-11/h5-10,13H,16H2,1-4H3,(H,17,18)
InChIKeyKNZJOLSPCGGKCF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.69
Rot. Bonds5

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

methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate (PubChem CID 106590886) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate
PubChem CID106590886
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(C)c1cccc(N)c1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(15(19)20-4)17-14(18)10(3)11-6-5-7-12(16)8-11/h5-10,13H,16H2,1-4H3,(H,17,18)
InChIKeyKNZJOLSPCGGKCF-UHFFFAOYSA-N
XLogP1.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.69
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 (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
2-(3-aminophenyl)-N-pent-4-en-2-ylpropanamide
CID 106591801
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
2-(3-aminophenyl)-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 106591920
2-(3-aminophenyl)-N-(4-methoxyphenyl)propanamide
CID 106590702
2-(3-aminophenyl)-N-cyclopropylpropanamide
CID 106590663
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
CID 106591730
2-(3-aminophenyl)propanoate
CID 71650577
2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 75383446
2-(3-aminophenyl)-N-(4-methylphenyl)propanamide
CID 106590701
2-(3-aminophenyl)-N-(3,3-dimethylbutyl)propanamide
CID 106591847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate (CID 106590886) is methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)C(C)c1cccc(N)c1)C(C)C.
What is the InChIKey of methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate?
The InChIKey is KNZJOLSPCGGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)13(15(19)20-4)17-14(18)10(3)11-6-5-7-12(16)8-11/h5-10,13H,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate?
methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate is sourced from PubChem (CID 106590886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).