3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid

C14H18BrNO3 — CID 115164417

IUPAC3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-9(13(18)19)12(17)16-8-14(2,3)10-5-4-6-11(15)7-10/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVZMTXANVCZNXHP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.56
Rot. Bonds5

About 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid

3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164417) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID115164417
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-9(13(18)19)12(17)16-8-14(2,3)10-5-4-6-11(15)7-10/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVZMTXANVCZNXHP-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537
4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
CID 115220974
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
3-bromo-N-[2-(3-bromophenyl)-2-methylpropyl]thiophene-2-carboxamide
CID 60621665
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
CID 115218396
2-(3-bromophenyl)-N-(2-methyl-2-phenylpropyl)acetamide
CID 113090289

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid (CID 115164417) is 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC(C)(C)c1cccc(Br)c1.
What is the InChIKey of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is VZMTXANVCZNXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(13(18)19)12(17)16-8-14(2,3)10-5-4-6-11(15)7-10/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid?
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).