[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate

C16H24N2O3 — CID 80695575

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
SMILESCC(C)CCNC(=O)COC(=O)CCc1cccc(N)c1
InChIInChI=1S/C16H24N2O3/c1-12(2)8-9-18-15(19)11-21-16(20)7-6-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11,17H2,1-2H3,(H,18,19)
InChIKeyBCOSKFQZAUVQEW-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.91
Rot. Bonds8

About [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate

[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate (PubChem CID 80695575) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
PubChem CID80695575
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
SMILESCC(C)CCNC(=O)COC(=O)CCc1cccc(N)c1
InChIInChI=1S/C16H24N2O3/c1-12(2)8-9-18-15(19)11-21-16(20)7-6-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11,17H2,1-2H3,(H,18,19)
InChIKeyBCOSKFQZAUVQEW-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.91
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

4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
CID 115341605
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695577
3-(3-aminophenyl)-N-(2-methylpropoxy)propanamide
CID 82721321
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8007989
3-(3-aminophenyl)-N-propylpropanamide
CID 28713263
N-[(3-aminophenyl)methyl]-4-methylpentanamide
CID 62500233
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695406
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
3-(3-aminophenyl)-N-(4-propan-2-yloxybutyl)propanamide
CID 106006137
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate (CID 80695575) is [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate is CC(C)CCNC(=O)COC(=O)CCc1cccc(N)c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The InChIKey is BCOSKFQZAUVQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)8-9-18-15(19)11-21-16(20)7-6-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11,17H2,1-2H3,(H,18,19).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate has a molecular weight of 292.38 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80695575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).