(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate

C18H27BrN2O3 — CID 91143680

IUPAC(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate
SMILESCC(C)C(C(C)C)C(N)OC(=O)C(CC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrN2O3/c1-10(2)16(11(3)4)17(21)24-18(23)14(9-15(20)22)12-5-7-13(19)8-6-12/h5-8,10-11,14,16-17H,9,21H2,1-4H3,(H2,20,22)
InChIKeyGETJFNNPCAWWST-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.16
Rot. Bonds8

About (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate

(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate (PubChem CID 91143680) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate
PubChem CID91143680
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Name(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate
SMILESCC(C)C(C(C)C)C(N)OC(=O)C(CC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrN2O3/c1-10(2)16(11(3)4)17(21)24-18(23)14(9-15(20)22)12-5-7-13(19)8-6-12/h5-8,10-11,14,16-17H,9,21H2,1-4H3,(H2,20,22)
InChIKeyGETJFNNPCAWWST-UHFFFAOYSA-N
XLogP3.16
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-3-hydroxypropanamide
CID 11514276
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
3-(4-bromophenyl)butan-2-yl carbamate
CID 140617164
4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
4-(4-bromophenyl)-2-oxopentanamide
CID 59163793
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
3-(4-ethoxyphenyl)-4-methylpentanamide
CID 112508295
2-amino-2-(4-bromophenyl)acetamide;ethane
CID 163255777

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate (CID 91143680) is (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate is CC(C)C(C(C)C)C(N)OC(=O)C(CC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is GETJFNNPCAWWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-10(2)16(11(3)4)17(21)24-18(23)14(9-15(20)22)12-5-7-13(19)8-6-12/h5-8,10-11,14,16-17H,9,21H2,1-4H3,(H2,20,22).
What are the key properties of (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate?
(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 399.33 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 91143680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).