[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate

C15H19BrN2O5 — CID 7212107

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O5/c1-10(14(20)18-15(21)17-2)23-13(19)7-4-8-22-12-6-3-5-11(16)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,20,21)/t10-/m1/s1
InChIKeyLYMVQIHQCDLDDX-SNVBAGLBSA-N
MW387.23 g/mol
LogP2.00
Rot. Bonds7

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate (PubChem CID 7212107) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
PubChem CID7212107
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O5/c1-10(14(20)18-15(21)17-2)23-13(19)7-4-8-22-12-6-3-5-11(16)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,20,21)/t10-/m1/s1
InChIKeyLYMVQIHQCDLDDX-SNVBAGLBSA-N
XLogP2.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
CID 4264667
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139385
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 7841458
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 37290830
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9140008
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970509
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate (CID 7212107) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate is CNC(=O)NC(=O)[C@@H](C)OC(=O)CCCOc1cccc(Br)c1.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
The InChIKey is LYMVQIHQCDLDDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-10(14(20)18-15(21)17-2)23-13(19)7-4-8-22-12-6-3-5-11(16)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate has a molecular weight of 387.23 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 7212107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).