[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate

C16H24N2O3 — CID 80695577

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
SMILESCCC(C)(C)NC(=O)COC(=O)CCc1cccc(N)c1
InChIInChI=1S/C16H24N2O3/c1-4-16(2,3)18-14(19)11-21-15(20)9-8-12-6-5-7-13(17)10-12/h5-7,10H,4,8-9,11,17H2,1-3H3,(H,18,19)
InChIKeyMDGZSZWMPZFRLE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.05
Rot. Bonds7

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate (PubChem CID 80695577) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
PubChem CID80695577
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
SMILESCCC(C)(C)NC(=O)COC(=O)CCc1cccc(N)c1
InChIInChI=1S/C16H24N2O3/c1-4-16(2,3)18-14(19)11-21-15(20)9-8-12-6-5-7-13(17)10-12/h5-7,10H,4,8-9,11,17H2,1-3H3,(H,18,19)
InChIKeyMDGZSZWMPZFRLE-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.05
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

2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 9230271
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695575
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695406
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 61486374
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 8581903
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 71901844

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate (CID 80695577) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate is CCC(C)(C)NC(=O)COC(=O)CCc1cccc(N)c1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The InChIKey is MDGZSZWMPZFRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-16(2,3)18-14(19)11-21-15(20)9-8-12-6-5-7-13(17)10-12/h5-7,10H,4,8-9,11,17H2,1-3H3,(H,18,19).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate has a molecular weight of 292.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80695577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).