2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid

C16H20BrNO5 — CID 67942117

IUPAC2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid
SMILESCCC(CC)(c1ccccc1Br)C(NC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C16H20BrNO5/c1-4-15(5-2,11-8-6-7-9-12(11)17)16(13(20)21,14(22)23)18-10(3)19/h6-9H,4-5H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyBVCPOLRQAJAIEF-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.55
Rot. Bonds7

About 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid

2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid (PubChem CID 67942117) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid
PubChem CID67942117
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid
SMILESCCC(CC)(c1ccccc1Br)C(NC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C16H20BrNO5/c1-4-15(5-2,11-8-6-7-9-12(11)17)16(13(20)21,14(22)23)18-10(3)19/h6-9H,4-5H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyBVCPOLRQAJAIEF-UHFFFAOYSA-N
XLogP2.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid?
The IUPAC name of 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid (CID 67942117) is 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid.
What is the SMILES notation for 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid?
The canonical SMILES for 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid is CCC(CC)(c1ccccc1Br)C(NC(C)=O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid?
The InChIKey is BVCPOLRQAJAIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-4-15(5-2,11-8-6-7-9-12(11)17)16(13(20)21,14(22)23)18-10(3)19/h6-9H,4-5H2,1-3H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid?
2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid has a molecular weight of 386.24 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid is sourced from PubChem (CID 67942117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).